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

C35H46N8O3S — CID 154813682

IUPAC(12R)-12-[(1-benzyltriazol-4-yl)methyl]-8-(1-cyclopentylpiperidin-4-yl)-4-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(C3CCCC3)CC1)CC(=O)N[C@H](Cc1cn(Cc3ccccc3)nn1)C(=O)N1CCC2CC1
InChIInChI=1S/C35H46N8O3S/c1-24-30-20-33(45)43(29-13-17-40(18-14-29)28-9-5-6-10-28)23-32(44)36-31(35(46)41-15-11-26(12-16-41)34(37-30)47-24)19-27-22-42(39-38-27)21-25-7-3-2-4-8-25/h2-4,7-8,22,26,28-29,31H,5-6,9-21,23H2,1H3,(H,36,44)/t31-/m1/s1
InChIKeyXIQNQAASXVWSOH-WJOKGBTCSA-N
MW658.87 g/mol
LogP3.32
Rot. Bonds6

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

(12R)-12-[(1-benzyltriazol-4-yl)methyl]-8-(1-cyclopentylpiperidin-4-yl)-4-methyl-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione (PubChem CID 154813682) has the molecular formula C35H46N8O3S and a molecular weight of 658.87 g/mol. Its IUPAC name is (12R)-12-[(1-benzyltriazol-4-yl)methyl]-8-(1-cyclopentylpiperidin-4-yl)-4-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)-12-[(1-benzyltriazol-4-yl)methyl]-8-(1-cyclopentylpiperidin-4-yl)-4-methyl-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione
PubChem CID154813682
Molecular FormulaC35H46N8O3S
Molecular Weight658.87 g/mol
Exact Mass658.34
IUPAC Name(12R)-12-[(1-benzyltriazol-4-yl)methyl]-8-(1-cyclopentylpiperidin-4-yl)-4-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(C3CCCC3)CC1)CC(=O)N[C@H](Cc1cn(Cc3ccccc3)nn1)C(=O)N1CCC2CC1
InChIInChI=1S/C35H46N8O3S/c1-24-30-20-33(45)43(29-13-17-40(18-14-29)28-9-5-6-10-28)23-32(44)36-31(35(46)41-15-11-26(12-16-41)34(37-30)47-24)19-27-22-42(39-38-27)21-25-7-3-2-4-8-25/h2-4,7-8,22,26,28-29,31H,5-6,9-21,23H2,1H3,(H,36,44)/t31-/m1/s1
InChIKeyXIQNQAASXVWSOH-WJOKGBTCSA-N
XLogP3.32
TPSA116.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.87
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-[(2-fluorophenyl)methyl]-1-[[(3S)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide
CID 16671783
N-benzyl-N-methyl-1-(2-{[(2-methyl-1,3-thiazol-4-yl)carbonyl]amino}ethyl)-1H-1,2,3-triazole-4-carboxamide
CID 42344752
[4-[4-(Aminomethyl)triazol-1-yl]piperidin-1-yl]-(5-benzyl-2-methyl-1,3-thiazol-4-yl)methanone
CID 177659268
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
rel-(17aS,20aS)-19-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-12-methyl-12,13,14,15,17,17a,18,19,20,20a-decahydro-6,10-methano-1,4-methenopyrrolo[3,4-r][1,2,3,6,12,15]hexaazacyclononadecine-11,16,21-trione
CID 135089212
(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
(9S,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 177677672
1-[2-[4-[3-[[(2,2-difluorocyclopropyl)methyl-methylamino]methyl]-1,3-dimethylcyclobutyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 178018947

Frequently Asked Questions

What is the IUPAC name of (12R)-12-[(1-benzyltriazol-4-yl)methyl]-8-(1-cyclopentylpiperidin-4-yl)-4-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)-12-[(1-benzyltriazol-4-yl)methyl]-8-(1-cyclopentylpiperidin-4-yl)-4-methyl-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione (CID 154813682) is (12R)-12-[(1-benzyltriazol-4-yl)methyl]-8-(1-cyclopentylpiperidin-4-yl)-4-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)-12-[(1-benzyltriazol-4-yl)methyl]-8-(1-cyclopentylpiperidin-4-yl)-4-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)-12-[(1-benzyltriazol-4-yl)methyl]-8-(1-cyclopentylpiperidin-4-yl)-4-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(C3CCCC3)CC1)CC(=O)N[C@H](Cc1cn(Cc3ccccc3)nn1)C(=O)N1CCC2CC1.
What is the InChIKey of (12R)-12-[(1-benzyltriazol-4-yl)methyl]-8-(1-cyclopentylpiperidin-4-yl)-4-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 XIQNQAASXVWSOH-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H46N8O3S/c1-24-30-20-33(45)43(29-13-17-40(18-14-29)28-9-5-6-10-28)23-32(44)36-31(35(46)41-15-11-26(12-16-41)34(37-30)47-24)19-27-22-42(39-38-27)21-25-7-3-2-4-8-25/h2-4,7-8,22,26,28-29,31H,5-6,9-21,23H2,1H3,(H,36,44)/t31-/m1/s1.
What are the key properties of (12R)-12-[(1-benzyltriazol-4-yl)methyl]-8-(1-cyclopentylpiperidin-4-yl)-4-methyl-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione?
(12R)-12-[(1-benzyltriazol-4-yl)methyl]-8-(1-cyclopentylpiperidin-4-yl)-4-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 658.87 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-[(1-benzyltriazol-4-yl)methyl]-8-(1-cyclopentylpiperidin-4-yl)-4-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 154813682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).