(12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[(1-phenyltriazol-4-yl)methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione

C36H42N8O3S — CID 154813684

IUPAC(12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[(1-phenyltriazol-4-yl)methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione
SMILESCc1sc2nc1CC(=O)N(C1CCN(Cc3ccccc3)CC1)CC(=O)N[C@H](Cc1cn(-c3ccccc3)nn1)C(=O)N1CCC2CC1
InChIInChI=1S/C36H42N8O3S/c1-25-31-21-34(46)43(29-14-16-41(17-15-29)22-26-8-4-2-5-9-26)24-33(45)37-32(20-28-23-44(40-39-28)30-10-6-3-7-11-30)36(47)42-18-12-27(13-19-42)35(38-31)48-25/h2-11,23,27,29,32H,12-22,24H2,1H3,(H,37,45)/t32-/m1/s1
InChIKeyLEIHMBCYSSHTKO-JGCGQSQUSA-N
MW666.85 g/mol
LogP3.52
Rot. Bonds6

About (12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[(1-phenyltriazol-4-yl)methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione

(12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[(1-phenyltriazol-4-yl)methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione (PubChem CID 154813684) has the molecular formula C36H42N8O3S and a molecular weight of 666.85 g/mol. Its IUPAC name is (12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[(1-phenyltriazol-4-yl)methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione.

Molecular Properties

Compound Name(12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[(1-phenyltriazol-4-yl)methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione
PubChem CID154813684
Molecular FormulaC36H42N8O3S
Molecular Weight666.85 g/mol
Exact Mass666.31
IUPAC Name(12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[(1-phenyltriazol-4-yl)methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione
SMILESCc1sc2nc1CC(=O)N(C1CCN(Cc3ccccc3)CC1)CC(=O)N[C@H](Cc1cn(-c3ccccc3)nn1)C(=O)N1CCC2CC1
InChIInChI=1S/C36H42N8O3S/c1-25-31-21-34(46)43(29-14-16-41(17-15-29)22-26-8-4-2-5-9-26)24-33(45)37-32(20-28-23-44(40-39-28)30-10-6-3-7-11-30)36(47)42-18-12-27(13-19-42)35(38-31)48-25/h2-11,23,27,29,32H,12-22,24H2,1H3,(H,37,45)/t32-/m1/s1
InChIKeyLEIHMBCYSSHTKO-JGCGQSQUSA-N
XLogP3.52
TPSA116.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.85
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[(1-phenyltriazol-4-yl)methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione with MolForge

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Related Compounds

N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90055882
5-amino-N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90055886
cyclo[3Pal-D-Pro-N(PrPh)Gly-Nva(Ph)(Ph)-D-Phe-Tza]
CID 137633428
cyclo[3Pal-D-Pro-N(PrPh)Gly-Nva(Ph)(Ph)-D-Phe-N(Me)Tza]
CID 137637180
cyclo[3Pal-D-Pro-N(PrPh)Gly-Nva(Ph)(Ph)-D-N(Me)Phe-N(Me)Tza]
CID 137651257
(S)-N-((S)-1-cyclohexyl-2-oxo-2-((S)-2-(7-phenylthiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl)ethyl)-2-(methylamino)propanamide
CID 46884022
5-amino-N-[4-[3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 123580991
N-[4-[3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 124026301
(11R,15R,16S)-11-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-4-methyl-16-(2-oxo-2-pyrrolidin-1-ylethyl)-20-thia-1,5,9,12-tetrazatricyclo[13.3.1.13,6]icosa-3,5-diene-2,10,13-trione
CID 154813703
(13R)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1',4-dimethylspiro[3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-diene-9,4'-piperidine]-7,11,14-trione
CID 154813726
(9R,12S,20S,22S)-11-cyclopentyl-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione
CID 154813887
(9R,12S,20S,22S)-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-11-[(4-methylsulfonylphenyl)methyl]-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione
CID 154813890

Frequently Asked Questions

What is the IUPAC name of (12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[(1-phenyltriazol-4-yl)methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione?
The IUPAC name of (12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[(1-phenyltriazol-4-yl)methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione (CID 154813684) is (12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[(1-phenyltriazol-4-yl)methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione.
What is the SMILES notation for (12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[(1-phenyltriazol-4-yl)methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione?
The canonical SMILES for (12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[(1-phenyltriazol-4-yl)methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione is Cc1sc2nc1CC(=O)N(C1CCN(Cc3ccccc3)CC1)CC(=O)N[C@H](Cc1cn(-c3ccccc3)nn1)C(=O)N1CCC2CC1.
What is the InChIKey of (12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[(1-phenyltriazol-4-yl)methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione?
The InChIKey is LEIHMBCYSSHTKO-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H42N8O3S/c1-25-31-21-34(46)43(29-14-16-41(17-15-29)22-26-8-4-2-5-9-26)24-33(45)37-32(20-28-23-44(40-39-28)30-10-6-3-7-11-30)36(47)42-18-12-27(13-19-42)35(38-31)48-25/h2-11,23,27,29,32H,12-22,24H2,1H3,(H,37,45)/t32-/m1/s1.
What are the key properties of (12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[(1-phenyltriazol-4-yl)methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione?
(12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[(1-phenyltriazol-4-yl)methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione has a molecular weight of 666.85 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[(1-phenyltriazol-4-yl)methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione is sourced from PubChem (CID 154813684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).