CID 172959865

C145H179BCl5FIK2N17O30U — CID 172959865

IUPAC—
SMILESCC(C)Oc1ncc(-c2nc(-c3ccc(C[C@H]4CC[C@@H](C(=O)O)C4)cc3)no2)cc1Cl.CC(C)Oc1ncc(C(=O)O)cc1Cl.CCO.CCOC(=O)[C@@H]1CC[C@H](Cc2ccc(-c3noc(-c4cnc(OC(C)C)c(Cl)c4)n3)cc2)C1.CCOC(=O)[C@@H]1CC[C@H](Cc2ccc(/C(N)=N/O)cc2)C1.CCOC(=O)[C@@H]1CC[C@H](Cc2ccc(/C(N)=N/OC(=O)c3cnc(OC(C)C)c(Cl)c3)cc2)C1.Cl.NO.N[C@H]1CC[C@@H](C(=O)O)C1.O=CO[O-].[2H]CI.[2H][B].[C-]#[N+]c1ccc(C[C@H]2CC[C@@H](C(=O)O)C2)cc1.[C-]#[N+]c1ccc(C[C@H]2CC[C@@H](C(=O)OCC)C2)cc1.[C-]#[N+]c1ccc(F)cc1.[H-].[K+].[K+].[U]
InChIInChI=1S/C25H30ClN3O5.C25H28ClN3O4.C23H24ClN3O4.C16H22N2O3.C16H19NO2.C14H15NO2.C9H10ClNO3.C7H4FN.C6H11NO2.C2H6O.CH3I.CH2O3.BH.ClH.2K.H3NO.U.H/c1-4-32-24(30)19-10-7-17(12-19)11-16-5-8-18(9-6-16)22(27)29-34-25(31)20-13-21(26)23(28-14-20)33-15(2)3;1-4-31-25(30)19-10-7-17(12-19)11-16-5-8-18(9-6-16)22-28-23(33-29-22)20-13-21(26)24(27-14-20)32-15(2)3;1-13(2)30-22-19(24)11-18(12-25-22)21-26-20(27-31-21)16-6-3-14(4-7-16)9-15-5-8-17(10-15)23(28)29;1-2-21-16(19)14-8-5-12(10-14)9-11-3-6-13(7-4-11)15(17)18-20;1-3-19-16(18)14-7-4-13(11-14)10-12-5-8-15(17-2)9-6-12;1-15-13-6-3-10(4-7-13)8-11-2-5-12(9-11)14(16)17;1-5(2)14-8-7(10)3-6(4-11-8)9(12)13;1-9-7-4-2-6(8)3-5-7;7-5-2-1-4(3-5)6(8)9;1-2-3;1-2;2-1-4-3;;;;;1-2;;/h5-6,8-9,13-15,17,19H,4,7,10-12H2,1-3H3,(H2,27,29);5-6,8-9,13-15,17,19H,4,7,10-12H2,1-3H3;3-4,6-7,11-13,15,17H,5,8-10H2,1-2H3,(H,28,29);3-4,6-7,12,14,20H,2,5,8-10H2,1H3,(H2,17,18);5-6,8-9,13-14H,3-4,7,10-11H2,1H3;3-4,6-7,11-12H,2,5,8-9H2,(H,16,17);3-5H,1-2H3,(H,12,13);2-5H;4-5H,1-3,7H2,(H,8,9);3H,2H2,1H3;1H3;1,3H;2*1H;;;2H,1H2;;/q;;;;;;;;;;;;;;2*+1;;;-1/p-1/t2*17-,19-;15-,17-;12-,14-;13-,14-;11-,12-;;;4-,5+;;;;;;;;;;/m111111..1........../s1/i;;;;;;;;;;1D;;1D;;;;;;
InChIKeyCTJKVWAGWVZYQP-IJVIHUGLSA-M
MW3292.33 g/mol
LogP22.42
Rot. Bonds41

About CID 172959865

CID 172959865 (PubChem CID 172959865) has the molecular formula C145H179BCl5FIK2N17O30U and a molecular weight of 3292.33 g/mol.

Molecular Properties

Compound NameCID 172959865
PubChem CID172959865
Molecular FormulaC145H179BCl5FIK2N17O30U
Molecular Weight3292.33 g/mol
Exact Mass3288.05
IUPAC Name—
SMILESCC(C)Oc1ncc(-c2nc(-c3ccc(C[C@H]4CC[C@@H](C(=O)O)C4)cc3)no2)cc1Cl.CC(C)Oc1ncc(C(=O)O)cc1Cl.CCO.CCOC(=O)[C@@H]1CC[C@H](Cc2ccc(-c3noc(-c4cnc(OC(C)C)c(Cl)c4)n3)cc2)C1.CCOC(=O)[C@@H]1CC[C@H](Cc2ccc(/C(N)=N/O)cc2)C1.CCOC(=O)[C@@H]1CC[C@H](Cc2ccc(/C(N)=N/OC(=O)c3cnc(OC(C)C)c(Cl)c3)cc2)C1.Cl.NO.N[C@H]1CC[C@@H](C(=O)O)C1.O=CO[O-].[2H]CI.[2H][B].[C-]#[N+]c1ccc(C[C@H]2CC[C@@H](C(=O)O)C2)cc1.[C-]#[N+]c1ccc(C[C@H]2CC[C@@H](C(=O)OCC)C2)cc1.[C-]#[N+]c1ccc(F)cc1.[H-].[K+].[K+].[U]
InChIInChI=1S/C25H30ClN3O5.C25H28ClN3O4.C23H24ClN3O4.C16H22N2O3.C16H19NO2.C14H15NO2.C9H10ClNO3.C7H4FN.C6H11NO2.C2H6O.CH3I.CH2O3.BH.ClH.2K.H3NO.U.H/c1-4-32-24(30)19-10-7-17(12-19)11-16-5-8-18(9-6-16)22(27)29-34-25(31)20-13-21(26)23(28-14-20)33-15(2)3;1-4-31-25(30)19-10-7-17(12-19)11-16-5-8-18(9-6-16)22-28-23(33-29-22)20-13-21(26)24(27-14-20)32-15(2)3;1-13(2)30-22-19(24)11-18(12-25-22)21-26-20(27-31-21)16-6-3-14(4-7-16)9-15-5-8-17(10-15)23(28)29;1-2-21-16(19)14-8-5-12(10-14)9-11-3-6-13(7-4-11)15(17)18-20;1-3-19-16(18)14-7-4-13(11-14)10-12-5-8-15(17-2)9-6-12;1-15-13-6-3-10(4-7-13)8-11-2-5-12(9-11)14(16)17;1-5(2)14-8-7(10)3-6(4-11-8)9(12)13;1-9-7-4-2-6(8)3-5-7;7-5-2-1-4(3-5)6(8)9;1-2-3;1-2;2-1-4-3;;;;;1-2;;/h5-6,8-9,13-15,17,19H,4,7,10-12H2,1-3H3,(H2,27,29);5-6,8-9,13-15,17,19H,4,7,10-12H2,1-3H3;3-4,6-7,11-13,15,17H,5,8-10H2,1-2H3,(H,28,29);3-4,6-7,12,14,20H,2,5,8-10H2,1H3,(H2,17,18);5-6,8-9,13-14H,3-4,7,10-11H2,1H3;3-4,6-7,11-12H,2,5,8-9H2,(H,16,17);3-5H,1-2H3,(H,12,13);2-5H;4-5H,1-3,7H2,(H,8,9);3H,2H2,1H3;1H3;1,3H;2*1H;;;2H,1H2;;/q;;;;;;;;;;;;;;2*+1;;;-1/p-1/t2*17-,19-;15-,17-;12-,14-;13-,14-;11-,12-;;;4-,5+;;;;;;;;;;/m111111..1........../s1/i;;;;;;;;;;1D;;1D;;;;;;
InChIKeyCTJKVWAGWVZYQP-IJVIHUGLSA-M
XLogP22.42
TPSA698.95 Ų
H-Bond Donors11
H-Bond Acceptors38
Rotatable Bonds41
Heavy Atoms203
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003292.33
LogP ≤ 522.42
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 172987299
CID 172987299
[(Z)-[amino-[4-[[(1S,3R)-3-ethoxycarbonylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate;5-chloro-6-propan-2-yloxypyridine-3-carboxylic acid;cis-ethyl (1R,3S)-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]cyclopentane-1-carboxylate
CID 172982096
3-chloro-4-propan-2-yloxybenzoic acid;cis-ethyl (1S,3R)-3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate;cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate
CID 172949525
[(Z)-[amino-[4-[[(1S,3R)-3-methylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate
CID 172940786
3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylic acid;ethyl 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylate
CID 161355480
ethyl 1-[[6-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]piperidine-4-carboxylate
CID 58222435
sodium;cis-(1R,3S)-3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid;hydride
CID 173464699
CID 172980565
CID 172980565
3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylanilino]cyclopentane-1-carboxylic acid
CID 75989767
5-butan-2-yl-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole;1-ethynyl-4-fluorobenzene;1-fluoro-4-isocyanobenzene;1-fluoro-4-[2-(4-isocyanophenyl)ethynyl]benzene;4-[2-(4-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;2-methylbutanoyl chloride
CID 172946946
1-[[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid
CID 24960574
cis-(1R,3S)-3-aminocyclopentane-1-carboxylic acid;1-fluoro-4-isocyanobenzene
CID 158557663

Frequently Asked Questions

What is the IUPAC name of CID 172959865?
The IUPAC name of CID 172959865 (CID 172959865) is not available.
What is the SMILES notation for CID 172959865?
The canonical SMILES for CID 172959865 is CC(C)Oc1ncc(-c2nc(-c3ccc(C[C@H]4CC[C@@H](C(=O)O)C4)cc3)no2)cc1Cl.CC(C)Oc1ncc(C(=O)O)cc1Cl.CCO.CCOC(=O)[C@@H]1CC[C@H](Cc2ccc(-c3noc(-c4cnc(OC(C)C)c(Cl)c4)n3)cc2)C1.CCOC(=O)[C@@H]1CC[C@H](Cc2ccc(/C(N)=N/O)cc2)C1.CCOC(=O)[C@@H]1CC[C@H](Cc2ccc(/C(N)=N/OC(=O)c3cnc(OC(C)C)c(Cl)c3)cc2)C1.Cl.NO.N[C@H]1CC[C@@H](C(=O)O)C1.O=CO[O-].[2H]CI.[2H][B].[C-]#[N+]c1ccc(C[C@H]2CC[C@@H](C(=O)O)C2)cc1.[C-]#[N+]c1ccc(C[C@H]2CC[C@@H](C(=O)OCC)C2)cc1.[C-]#[N+]c1ccc(F)cc1.[H-].[K+].[K+].[U].
What is the InChIKey of CID 172959865?
The InChIKey is CTJKVWAGWVZYQP-IJVIHUGLSA-M. The full InChI is InChI=1S/C25H30ClN3O5.C25H28ClN3O4.C23H24ClN3O4.C16H22N2O3.C16H19NO2.C14H15NO2.C9H10ClNO3.C7H4FN.C6H11NO2.C2H6O.CH3I.CH2O3.BH.ClH.2K.H3NO.U.H/c1-4-32-24(30)19-10-7-17(12-19)11-16-5-8-18(9-6-16)22(27)29-34-25(31)20-13-21(26)23(28-14-20)33-15(2)3;1-4-31-25(30)19-10-7-17(12-19)11-16-5-8-18(9-6-16)22-28-23(33-29-22)20-13-21(26)24(27-14-20)32-15(2)3;1-13(2)30-22-19(24)11-18(12-25-22)21-26-20(27-31-21)16-6-3-14(4-7-16)9-15-5-8-17(10-15)23(28)29;1-2-21-16(19)14-8-5-12(10-14)9-11-3-6-13(7-4-11)15(17)18-20;1-3-19-16(18)14-7-4-13(11-14)10-12-5-8-15(17-2)9-6-12;1-15-13-6-3-10(4-7-13)8-11-2-5-12(9-11)14(16)17;1-5(2)14-8-7(10)3-6(4-11-8)9(12)13;1-9-7-4-2-6(8)3-5-7;7-5-2-1-4(3-5)6(8)9;1-2-3;1-2;2-1-4-3;;;;;1-2;;/h5-6,8-9,13-15,17,19H,4,7,10-12H2,1-3H3,(H2,27,29);5-6,8-9,13-15,17,19H,4,7,10-12H2,1-3H3;3-4,6-7,11-13,15,17H,5,8-10H2,1-2H3,(H,28,29);3-4,6-7,12,14,20H,2,5,8-10H2,1H3,(H2,17,18);5-6,8-9,13-14H,3-4,7,10-11H2,1H3;3-4,6-7,11-12H,2,5,8-9H2,(H,16,17);3-5H,1-2H3,(H,12,13);2-5H;4-5H,1-3,7H2,(H,8,9);3H,2H2,1H3;1H3;1,3H;2*1H;;;2H,1H2;;/q;;;;;;;;;;;;;;2*+1;;;-1/p-1/t2*17-,19-;15-,17-;12-,14-;13-,14-;11-,12-;;;4-,5+;;;;;;;;;;/m111111..1........../s1/i;;;;;;;;;;1D;;1D;;;;;;.
What are the key properties of CID 172959865?
CID 172959865 has a molecular weight of 3292.33 g/mol, XLogP of 22.42, 41 rotatable bonds, 11 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172959865 is sourced from PubChem (CID 172959865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).