1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;bis(1-ethynylcyclopentan-1-ol);bis(2-(1-ethynylcyclopentyl)oxyoxane);(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methanol

C197H241Br2IN18O28S4 — CID 159694196

IUPAC1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;bis(1-ethynylcyclopentan-1-ol);bis(2-(1-ethynylcyclopentyl)oxyoxane);(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methanol
SMILESC#CC1(O)CCCC1.C#CC1(O)CCCC1.C#CC1(OC2CCCCO2)CCCC1.C#CC1(OC2CCCCO2)CCCC1.CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)CCCC5)c4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(OC6CCCCO6)CCCC5)c4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4cccc(C#CC5(OC6CCCCO6)CCCC5)c4)c3)s2)CC1.Cc1cnc(C2CCN(C)CC2)s1.O=[N+]([O-])c1ncc(Br)cc1O.O=[N+]([O-])c1ncc(Br)cc1OCc1cccc(C#CC2(OC3CCCCO3)CCCC2)c1.OCc1cccc(C#CC2(OC3CCCCO3)CCCC2)c1.OCc1cccc(I)c1
InChIInChI=1S/C33H38N4O5S.C33H40N4O3S.C28H32N4O2S.C24H25BrN2O5.C19H24O3.2C12H18O2.C10H16N2S.C7H7IO.2C7H10O.C5H3BrN2O3/c1-36-16-11-26(12-17-36)32-35-22-29(43-32)27-20-28(31(34-21-27)37(38)39)41-23-25-8-6-7-24(19-25)10-15-33(13-3-4-14-33)42-30-9-2-5-18-40-30;1-37-16-11-26(12-17-37)32-36-22-29(41-32)27-20-28(31(34)35-21-27)39-23-25-8-6-7-24(19-25)10-15-33(13-3-4-14-33)40-30-9-2-5-18-38-30;1-32-13-8-22(9-14-32)27-31-18-25(35-27)23-16-24(26(29)30-17-23)34-19-21-6-4-5-20(15-21)7-12-28(33)10-2-3-11-28;25-20-15-21(23(26-16-20)27(28)29)31-17-19-7-5-6-18(14-19)9-12-24(10-2-3-11-24)32-22-8-1-4-13-30-22;20-15-17-7-5-6-16(14-17)9-12-19(10-2-3-11-19)22-18-8-1-4-13-21-18;2*1-2-12(8-4-5-9-12)14-11-7-3-6-10-13-11;1-8-7-11-10(13-8)9-3-5-12(2)6-4-9;8-7-3-1-2-6(4-7)5-9;2*1-2-7(8)5-3-4-6-7;6-3-1-4(9)5(7-2-3)8(10)11/h6-8,19-22,26,30H,2-5,9,11-14,16-18,23H2,1H3;6-8,19-22,26,30H,2-5,9,11-14,16-18,23H2,1H3,(H2,34,35);4-6,15-18,22,33H,2-3,8-11,13-14,19H2,1H3,(H2,29,30);5-7,14-16,22H,1-4,8,10-11,13,17H2;5-7,14,18,20H,1-4,8,10-11,13,15H2;2*1,11H,3-10H2;7,9H,3-6H2,1-2H3;1-4,9H,5H2;2*1,8H,3-6H2;1-2,9H
InChIKeyMWUJQEZHMKAQGI-UHFFFAOYSA-N
MW3724.17 g/mol
LogP39.15
Rot. Bonds36

About 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;bis(1-ethynylcyclopentan-1-ol);bis(2-(1-ethynylcyclopentyl)oxyoxane);(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methanol

1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;bis(1-ethynylcyclopentan-1-ol);bis(2-(1-ethynylcyclopentyl)oxyoxane);(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methanol (PubChem CID 159694196) has the molecular formula C197H241Br2IN18O28S4 and a molecular weight of 3724.17 g/mol. Its IUPAC name is 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;bis(1-ethynylcyclopentan-1-ol);bis(2-(1-ethynylcyclopentyl)oxyoxane);(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methanol.

Molecular Properties

Compound Name1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;bis(1-ethynylcyclopentan-1-ol);bis(2-(1-ethynylcyclopentyl)oxyoxane);(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methanol
PubChem CID159694196
Molecular FormulaC197H241Br2IN18O28S4
Molecular Weight3724.17 g/mol
Exact Mass3719.43
IUPAC Name1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;bis(1-ethynylcyclopentan-1-ol);bis(2-(1-ethynylcyclopentyl)oxyoxane);(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methanol
SMILESC#CC1(O)CCCC1.C#CC1(O)CCCC1.C#CC1(OC2CCCCO2)CCCC1.C#CC1(OC2CCCCO2)CCCC1.CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)CCCC5)c4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(OC6CCCCO6)CCCC5)c4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4cccc(C#CC5(OC6CCCCO6)CCCC5)c4)c3)s2)CC1.Cc1cnc(C2CCN(C)CC2)s1.O=[N+]([O-])c1ncc(Br)cc1O.O=[N+]([O-])c1ncc(Br)cc1OCc1cccc(C#CC2(OC3CCCCO3)CCCC2)c1.OCc1cccc(C#CC2(OC3CCCCO3)CCCC2)c1.OCc1cccc(I)c1
InChIInChI=1S/C33H38N4O5S.C33H40N4O3S.C28H32N4O2S.C24H25BrN2O5.C19H24O3.2C12H18O2.C10H16N2S.C7H7IO.2C7H10O.C5H3BrN2O3/c1-36-16-11-26(12-17-36)32-35-22-29(43-32)27-20-28(31(34-21-27)37(38)39)41-23-25-8-6-7-24(19-25)10-15-33(13-3-4-14-33)42-30-9-2-5-18-40-30;1-37-16-11-26(12-17-37)32-36-22-29(41-32)27-20-28(31(34)35-21-27)39-23-25-8-6-7-24(19-25)10-15-33(13-3-4-14-33)40-30-9-2-5-18-38-30;1-32-13-8-22(9-14-32)27-31-18-25(35-27)23-16-24(26(29)30-17-23)34-19-21-6-4-5-20(15-21)7-12-28(33)10-2-3-11-28;25-20-15-21(23(26-16-20)27(28)29)31-17-19-7-5-6-18(14-19)9-12-24(10-2-3-11-24)32-22-8-1-4-13-30-22;20-15-17-7-5-6-16(14-17)9-12-19(10-2-3-11-19)22-18-8-1-4-13-21-18;2*1-2-12(8-4-5-9-12)14-11-7-3-6-10-13-11;1-8-7-11-10(13-8)9-3-5-12(2)6-4-9;8-7-3-1-2-6(4-7)5-9;2*1-2-7(8)5-3-4-6-7;6-3-1-4(9)5(7-2-3)8(10)11/h6-8,19-22,26,30H,2-5,9,11-14,16-18,23H2,1H3;6-8,19-22,26,30H,2-5,9,11-14,16-18,23H2,1H3,(H2,34,35);4-6,15-18,22,33H,2-3,8-11,13-14,19H2,1H3,(H2,29,30);5-7,14-16,22H,1-4,8,10-11,13,17H2;5-7,14,18,20H,1-4,8,10-11,13,15H2;2*1,11H,3-10H2;7,9H,3-6H2,1-2H3;1-4,9H,5H2;2*1,8H,3-6H2;1-2,9H
InChIKeyMWUJQEZHMKAQGI-UHFFFAOYSA-N
XLogP39.15
TPSA579.49 Ų
H-Bond Donors8
H-Bond Acceptors47
Rotatable Bonds36
Heavy Atoms250
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003724.17
LogP ≤ 539.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;bis(1-ethynylcyclopentan-1-ol);bis(2-(1-ethynylcyclopentyl)oxyoxane);(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;bis(1-ethynylcyclopentan-1-ol);bis(2-(1-ethynylcyclopentyl)oxyoxane);(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methanol?
The IUPAC name of 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;bis(1-ethynylcyclopentan-1-ol);bis(2-(1-ethynylcyclopentyl)oxyoxane);(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methanol (CID 159694196) is 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;bis(1-ethynylcyclopentan-1-ol);bis(2-(1-ethynylcyclopentyl)oxyoxane);(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methanol.
What is the SMILES notation for 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;bis(1-ethynylcyclopentan-1-ol);bis(2-(1-ethynylcyclopentyl)oxyoxane);(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methanol?
The canonical SMILES for 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;bis(1-ethynylcyclopentan-1-ol);bis(2-(1-ethynylcyclopentyl)oxyoxane);(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methanol is C#CC1(O)CCCC1.C#CC1(O)CCCC1.C#CC1(OC2CCCCO2)CCCC1.C#CC1(OC2CCCCO2)CCCC1.CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)CCCC5)c4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(OC6CCCCO6)CCCC5)c4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4cccc(C#CC5(OC6CCCCO6)CCCC5)c4)c3)s2)CC1.Cc1cnc(C2CCN(C)CC2)s1.O=[N+]([O-])c1ncc(Br)cc1O.O=[N+]([O-])c1ncc(Br)cc1OCc1cccc(C#CC2(OC3CCCCO3)CCCC2)c1.OCc1cccc(C#CC2(OC3CCCCO3)CCCC2)c1.OCc1cccc(I)c1.
What is the InChIKey of 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;bis(1-ethynylcyclopentan-1-ol);bis(2-(1-ethynylcyclopentyl)oxyoxane);(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methanol?
The InChIKey is MWUJQEZHMKAQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O5S.C33H40N4O3S.C28H32N4O2S.C24H25BrN2O5.C19H24O3.2C12H18O2.C10H16N2S.C7H7IO.2C7H10O.C5H3BrN2O3/c1-36-16-11-26(12-17-36)32-35-22-29(43-32)27-20-28(31(34-21-27)37(38)39)41-23-25-8-6-7-24(19-25)10-15-33(13-3-4-14-33)42-30-9-2-5-18-40-30;1-37-16-11-26(12-17-37)32-36-22-29(41-32)27-20-28(31(34)35-21-27)39-23-25-8-6-7-24(19-25)10-15-33(13-3-4-14-33)40-30-9-2-5-18-38-30;1-32-13-8-22(9-14-32)27-31-18-25(35-27)23-16-24(26(29)30-17-23)34-19-21-6-4-5-20(15-21)7-12-28(33)10-2-3-11-28;25-20-15-21(23(26-16-20)27(28)29)31-17-19-7-5-6-18(14-19)9-12-24(10-2-3-11-24)32-22-8-1-4-13-30-22;20-15-17-7-5-6-16(14-17)9-12-19(10-2-3-11-19)22-18-8-1-4-13-21-18;2*1-2-12(8-4-5-9-12)14-11-7-3-6-10-13-11;1-8-7-11-10(13-8)9-3-5-12(2)6-4-9;8-7-3-1-2-6(4-7)5-9;2*1-2-7(8)5-3-4-6-7;6-3-1-4(9)5(7-2-3)8(10)11/h6-8,19-22,26,30H,2-5,9,11-14,16-18,23H2,1H3;6-8,19-22,26,30H,2-5,9,11-14,16-18,23H2,1H3,(H2,34,35);4-6,15-18,22,33H,2-3,8-11,13-14,19H2,1H3,(H2,29,30);5-7,14-16,22H,1-4,8,10-11,13,17H2;5-7,14,18,20H,1-4,8,10-11,13,15H2;2*1,11H,3-10H2;7,9H,3-6H2,1-2H3;1-4,9H,5H2;2*1,8H,3-6H2;1-2,9H.
What are the key properties of 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;bis(1-ethynylcyclopentan-1-ol);bis(2-(1-ethynylcyclopentyl)oxyoxane);(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methanol?
1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;bis(1-ethynylcyclopentan-1-ol);bis(2-(1-ethynylcyclopentyl)oxyoxane);(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methanol has a molecular weight of 3724.17 g/mol, XLogP of 39.15, 36 rotatable bonds, 8 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;bis(1-ethynylcyclopentan-1-ol);bis(2-(1-ethynylcyclopentyl)oxyoxane);(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methanol is sourced from PubChem (CID 159694196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).