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

C36H43N9O3S — CID 154813686

IUPAC(12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-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(Cc3cccnc3)nn1)C(=O)N1CCC2CC1
InChIInChI=1S/C36H43N9O3S/c1-25-31-19-34(47)45(30-11-14-42(15-12-30)21-26-6-3-2-4-7-26)24-33(46)38-32(36(48)43-16-9-28(10-17-43)35(39-31)49-25)18-29-23-44(41-40-29)22-27-8-5-13-37-20-27/h2-8,13,20,23,28,30,32H,9-12,14-19,21-22,24H2,1H3,(H,38,46)/t32-/m1/s1
InChIKeyIDAWBSGLSLHVJJ-JGCGQSQUSA-N
MW681.87 g/mol
LogP2.97
Rot. Bonds7

About (12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-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-(pyridin-3-ylmethyl)triazol-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 154813686) has the molecular formula C36H43N9O3S and a molecular weight of 681.87 g/mol. Its IUPAC name is (12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-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-(pyridin-3-ylmethyl)triazol-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 CID154813686
Molecular FormulaC36H43N9O3S
Molecular Weight681.87 g/mol
Exact Mass681.32
IUPAC Name(12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-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(Cc3cccnc3)nn1)C(=O)N1CCC2CC1
InChIInChI=1S/C36H43N9O3S/c1-25-31-19-34(47)45(30-11-14-42(15-12-30)21-26-6-3-2-4-7-26)24-33(46)38-32(36(48)43-16-9-28(10-17-43)35(39-31)49-25)18-29-23-44(41-40-29)22-27-8-5-13-37-20-27/h2-8,13,20,23,28,30,32H,9-12,14-19,21-22,24H2,1H3,(H,38,46)/t32-/m1/s1
InChIKeyIDAWBSGLSLHVJJ-JGCGQSQUSA-N
XLogP2.97
TPSA129.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.87
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-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-[(9S,13R)-4-methyl-7,11,14-trioxo-13-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-dien-9-yl]butyl]-2-phenoxyacetamide
CID 154813764
3-benzyl-18-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione
CID 146116709
(5R)-9-[2-(oxan-4-ylamino)ethyl]-5-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3,6,9-triazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-4,7,10-trione
CID 154813670
3-[[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyridine
CID 155092217
(3R)-3-[(1-benzyltriazol-4-yl)methyl]-18-(3-phenylpropyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione
CID 146117499
6-(1-benzylpiperidin-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 50952033
N-(4-methylphenyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide
CID 46055393
3-[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione
CID 91473751
2-benzyl-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyridine
CID 95809192
ethyl (2R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxylate
CID 122138928
N-benzyl-2-[(1R,13R,18S)-13-[(1-benzyltriazol-4-yl)methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide
CID 146117312
4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
CID 56875104

Frequently Asked Questions

What is the IUPAC name of (12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-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-(pyridin-3-ylmethyl)triazol-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 154813686) is (12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-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-(pyridin-3-ylmethyl)triazol-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-(pyridin-3-ylmethyl)triazol-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(Cc3cccnc3)nn1)C(=O)N1CCC2CC1.
What is the InChIKey of (12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-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 IDAWBSGLSLHVJJ-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H43N9O3S/c1-25-31-19-34(47)45(30-11-14-42(15-12-30)21-26-6-3-2-4-7-26)24-33(46)38-32(36(48)43-16-9-28(10-17-43)35(39-31)49-25)18-29-23-44(41-40-29)22-27-8-5-13-37-20-27/h2-8,13,20,23,28,30,32H,9-12,14-19,21-22,24H2,1H3,(H,38,46)/t32-/m1/s1.
What are the key properties of (12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-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-(pyridin-3-ylmethyl)triazol-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 681.87 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-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 154813686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).