CID 176543293

C214H236B39F6IN14O22 — CID 176543293

IUPAC—
SMILESC.C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C.CC(C)(C)OC(=O)N1CCC2(C=C(B3OC(C)(C)C(C)(C)O3)c3cc(F)ccc3C2)CC1.CCN(CC)C(=O)c1cc(=O)c(C2CC3(CCNCC3)Cc3ccc(F)cc32)c[nH]1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Cc3ccc(F)cc32)c(OCOC)c1.CCN(CC)C(=O)c1ccc(C2CC3(CCN(C(=O)OC(C)(C)C)CC3)Cc3ccc(F)cc32)c(OCOC)c1.CCN(CC)C(=O)c1ccc(C2CC3(CCNCC3)Cc3ccc(F)cc32)c(O)c1.CCN(CC)C(=O)c1ccc(C2CC3(CCNCC3)Cc3ccc(F)cc32)cn1.CCN(CC)C(=O)c1ccc(I)c(OCOC)c1.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C38H4.C32H43FN2O5.C32H41FN2O5.C25H35BFNO4.C25H31FN2O2.C24H30FN3O2.C24H30FN3O.C13H18INO3.CH4.B38/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*1-7-34(8-2)29(36)22-10-12-25(28(17-22)39-21-38-6)27-20-32(19-23-9-11-24(33)18-26(23)27)13-15-35(16-14-32)30(37)40-31(3,4)5;1-22(2,3)30-21(29)28-12-10-25(11-13-28)15-17-8-9-18(27)14-19(17)20(16-25)26-31-23(4,5)24(6,7)32-26;1-3-28(4-2)24(30)17-6-8-20(23(29)13-17)22-16-25(9-11-27-12-10-25)15-18-5-7-19(26)14-21(18)22;1-3-28(4-2)23(30)21-12-22(29)20(15-27-21)19-14-24(7-9-26-10-8-24)13-16-5-6-17(25)11-18(16)19;1-3-28(4-2)23(29)22-8-6-18(16-27-22)21-15-24(9-11-26-12-10-24)14-17-5-7-19(25)13-20(17)21;1-4-15(5-2)13(16)10-6-7-11(14)12(8-10)18-9-17-3;;1-21(2)31(22(3)4)36(32(23(5)6)24(7)8)38(35(29(17)18)30(19)20)37(33(25(9)10)26(11)12)34(27(13)14)28(15)16/h1-2H2;9-12,17-18,27H,7-8,13-16,19-21H2,1-6H3;9-12,17-18,20H,7-8,13-16,19,21H2,1-6H3;8-9,14,16H,10-13,15H2,1-7H3;5-8,13-14,22,27,29H,3-4,9-12,15-16H2,1-2H3;5-6,11-12,15,19,26H,3-4,7-10,13-14H2,1-2H3,(H,27,29);5-8,13,16,21,26H,3-4,9-12,14-15H2,1-2H3;6-8H,4-5,9H2,1-3H3;1H4;
InChIKeyBPIWANYPTALXKS-UHFFFAOYSA-N
MW4018.88 g/mol
LogP25.46
Rot. Bonds50

About CID 176543293

CID 176543293 (PubChem CID 176543293) has the molecular formula C214H236B39F6IN14O22 and a molecular weight of 4018.88 g/mol.

Molecular Properties

Compound NameCID 176543293
PubChem CID176543293
Molecular FormulaC214H236B39F6IN14O22
Molecular Weight4018.88 g/mol
Exact Mass4024.04
IUPAC Name—
SMILESC.C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C.CC(C)(C)OC(=O)N1CCC2(C=C(B3OC(C)(C)C(C)(C)O3)c3cc(F)ccc3C2)CC1.CCN(CC)C(=O)c1cc(=O)c(C2CC3(CCNCC3)Cc3ccc(F)cc32)c[nH]1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Cc3ccc(F)cc32)c(OCOC)c1.CCN(CC)C(=O)c1ccc(C2CC3(CCN(C(=O)OC(C)(C)C)CC3)Cc3ccc(F)cc32)c(OCOC)c1.CCN(CC)C(=O)c1ccc(C2CC3(CCNCC3)Cc3ccc(F)cc32)c(O)c1.CCN(CC)C(=O)c1ccc(C2CC3(CCNCC3)Cc3ccc(F)cc32)cn1.CCN(CC)C(=O)c1ccc(I)c(OCOC)c1.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C38H4.C32H43FN2O5.C32H41FN2O5.C25H35BFNO4.C25H31FN2O2.C24H30FN3O2.C24H30FN3O.C13H18INO3.CH4.B38/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*1-7-34(8-2)29(36)22-10-12-25(28(17-22)39-21-38-6)27-20-32(19-23-9-11-24(33)18-26(23)27)13-15-35(16-14-32)30(37)40-31(3,4)5;1-22(2,3)30-21(29)28-12-10-25(11-13-28)15-17-8-9-18(27)14-19(17)20(16-25)26-31-23(4,5)24(6,7)32-26;1-3-28(4-2)24(30)17-6-8-20(23(29)13-17)22-16-25(9-11-27-12-10-25)15-18-5-7-19(26)14-21(18)22;1-3-28(4-2)23(30)21-12-22(29)20(15-27-21)19-14-24(7-9-26-10-8-24)13-16-5-6-17(25)11-18(16)19;1-3-28(4-2)23(29)22-8-6-18(16-27-22)21-15-24(9-11-26-12-10-24)14-17-5-7-19(25)13-20(17)21;1-4-15(5-2)13(16)10-6-7-11(14)12(8-10)18-9-17-3;;1-21(2)31(22(3)4)36(32(23(5)6)24(7)8)38(35(29(17)18)30(19)20)37(33(25(9)10)26(11)12)34(27(13)14)28(15)16/h1-2H2;9-12,17-18,27H,7-8,13-16,19-21H2,1-6H3;9-12,17-18,20H,7-8,13-16,19,21H2,1-6H3;8-9,14,16H,10-13,15H2,1-7H3;5-8,13-14,22,27,29H,3-4,9-12,15-16H2,1-2H3;5-6,11-12,15,19,26H,3-4,7-10,13-14H2,1-2H3,(H,27,29);5-8,13,16,21,26H,3-4,9-12,14-15H2,1-2H3;6-8H,4-5,9H2,1-3H3;1H4;
InChIKeyBPIWANYPTALXKS-UHFFFAOYSA-N
XLogP25.46
TPSA386.39 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds50
Heavy Atoms296
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004018.88
LogP ≤ 525.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

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Related Compounds

N,N-diethyl-4-(7-fluorospiro[2,4-dihydro-1H-naphthalene-3,4'-piperidine]-1-yl)-3-hydroxybenzamide;N,N-diethyl-5-(7-fluorospiro[2,4-dihydro-1H-naphthalene-3,4'-piperidine]-1-yl)pyridine-2-carboxamide;N,N-diethyl-4-(7-fluorospiro[4H-naphthalene-3,4'-piperidine]-1-yl)-3-hydroxybenzamide;N,N-diethyl-5-(7-fluorospiro[4H-naphthalene-3,4'-piperidine]-1-yl)pyridine-2-carboxamide
CID 159727525
tert-butyl 4-[4-(diethylcarbamoyl)-2-(methoxymethoxy)phenyl]-6-fluorospiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-4-(6-fluorospiro[chromene-2,4'-piperidine]-4-yl)-3-hydroxybenzamide;N,N-diethyl-4-(6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-3-hydroxybenzamide
CID 162221965
tris(tert-butyl 1-[4-(diethylcarbamoyl)-2-hydroxyphenyl]spiro[2,4-dihydro-1H-naphthalene-3,4'-piperidine]-1'-carboxylate);bis(N,N-diethyl-3-hydroxy-4-spiro[2,4-dihydro-1H-naphthalene-3,4'-piperidine]-1-ylbenzamide);methane
CID 158385639
benzyl 4-[6-(diethylcarbamoyl)-3-pyridinyl]spiro[1H-naphthalene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-4-(7-methylspiro[2,4-dihydro-1H-naphthalene-3,4'-piperidine]-1-yl)benzamide;N,N-diethyl-5-spiro[4H-naphthalene-3,4'-piperidine]-1-ylpyridine-2-carboxamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide
CID 161482513
N,N-diethyl-4-(6-fluorospiro[chromene-2,4'-piperidine]-4-yl)-3-hydroxybenzamide;N,N-diethyl-4-(6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-3-hydroxybenzamide;N,N-diethyl-4-(7-fluorospiro[2,4-dihydro-1H-naphthalene-3,4'-piperidine]-1-yl)-3-hydroxybenzamide;N,N-diethyl-4-(7-fluorospiro[4H-naphthalene-3,4'-piperidine]-1-yl)-3-hydroxybenzamide;5-[5-(difluoromethoxy)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylpyridine-2-carboxamide
CID 161107768
tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-5-(methoxymethoxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(5-hydroxyspiro[chromene-2,4'-piperidine]-4-yl)benzamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide
CID 158326917
CID 160907958
CID 160907958
CID 158270527
CID 158270527
CID 159919094
CID 159919094
4-amino-2-hydroxybenzoic acid;4-bromo-N,N-diethyl-2-hydroxybenzamide;4-bromo-2-hydroxybenzoic acid;tert-butyl 4-[4-(diethylcarbamoyl)-3-hydroxyphenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-2-hydroxy-4-spiro[chromene-2,4'-piperidine]-4-ylbenzamide
CID 161080116
tert-butyl 3-(diethoxymethyl)-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]
CID 157356159
CID 159942874
CID 159942874

Frequently Asked Questions

What is the IUPAC name of CID 176543293?
The IUPAC name of CID 176543293 (CID 176543293) is not available.
What is the SMILES notation for CID 176543293?
The canonical SMILES for CID 176543293 is C.C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C.CC(C)(C)OC(=O)N1CCC2(C=C(B3OC(C)(C)C(C)(C)O3)c3cc(F)ccc3C2)CC1.CCN(CC)C(=O)c1cc(=O)c(C2CC3(CCNCC3)Cc3ccc(F)cc32)c[nH]1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Cc3ccc(F)cc32)c(OCOC)c1.CCN(CC)C(=O)c1ccc(C2CC3(CCN(C(=O)OC(C)(C)C)CC3)Cc3ccc(F)cc32)c(OCOC)c1.CCN(CC)C(=O)c1ccc(C2CC3(CCNCC3)Cc3ccc(F)cc32)c(O)c1.CCN(CC)C(=O)c1ccc(C2CC3(CCNCC3)Cc3ccc(F)cc32)cn1.CCN(CC)C(=O)c1ccc(I)c(OCOC)c1.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 176543293?
The InChIKey is BPIWANYPTALXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H4.C32H43FN2O5.C32H41FN2O5.C25H35BFNO4.C25H31FN2O2.C24H30FN3O2.C24H30FN3O.C13H18INO3.CH4.B38/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*1-7-34(8-2)29(36)22-10-12-25(28(17-22)39-21-38-6)27-20-32(19-23-9-11-24(33)18-26(23)27)13-15-35(16-14-32)30(37)40-31(3,4)5;1-22(2,3)30-21(29)28-12-10-25(11-13-28)15-17-8-9-18(27)14-19(17)20(16-25)26-31-23(4,5)24(6,7)32-26;1-3-28(4-2)24(30)17-6-8-20(23(29)13-17)22-16-25(9-11-27-12-10-25)15-18-5-7-19(26)14-21(18)22;1-3-28(4-2)23(30)21-12-22(29)20(15-27-21)19-14-24(7-9-26-10-8-24)13-16-5-6-17(25)11-18(16)19;1-3-28(4-2)23(29)22-8-6-18(16-27-22)21-15-24(9-11-26-12-10-24)14-17-5-7-19(25)13-20(17)21;1-4-15(5-2)13(16)10-6-7-11(14)12(8-10)18-9-17-3;;1-21(2)31(22(3)4)36(32(23(5)6)24(7)8)38(35(29(17)18)30(19)20)37(33(25(9)10)26(11)12)34(27(13)14)28(15)16/h1-2H2;9-12,17-18,27H,7-8,13-16,19-21H2,1-6H3;9-12,17-18,20H,7-8,13-16,19,21H2,1-6H3;8-9,14,16H,10-13,15H2,1-7H3;5-8,13-14,22,27,29H,3-4,9-12,15-16H2,1-2H3;5-6,11-12,15,19,26H,3-4,7-10,13-14H2,1-2H3,(H,27,29);5-8,13,16,21,26H,3-4,9-12,14-15H2,1-2H3;6-8H,4-5,9H2,1-3H3;1H4;.
What are the key properties of CID 176543293?
CID 176543293 has a molecular weight of 4018.88 g/mol, XLogP of 25.46, 50 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176543293 is sourced from PubChem (CID 176543293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).