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

C37H44N8O3S — CID 154813685

IUPAC(12R)-8-(1-benzylpiperidin-4-yl)-12-[(1-benzyltriazol-4-yl)methyl]-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(Cc3ccccc3)CC1)CC(=O)N[C@H](Cc1cn(Cc3ccccc3)nn1)C(=O)N1CCC2CC1
InChIInChI=1S/C37H44N8O3S/c1-26-32-21-35(47)45(31-14-16-42(17-15-31)22-27-8-4-2-5-9-27)25-34(46)38-33(37(48)43-18-12-29(13-19-43)36(39-32)49-26)20-30-24-44(41-40-30)23-28-10-6-3-7-11-28/h2-11,24,29,31,33H,12-23,25H2,1H3,(H,38,46)/t33-/m1/s1
InChIKeyFJBJHSWXWSXHKR-MGBGTMOVSA-N
MW680.88 g/mol
LogP3.57
Rot. Bonds7

About (12R)-8-(1-benzylpiperidin-4-yl)-12-[(1-benzyltriazol-4-yl)methyl]-4-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)-12-[(1-benzyltriazol-4-yl)methyl]-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 154813685) has the molecular formula C37H44N8O3S and a molecular weight of 680.88 g/mol. Its IUPAC name is (12R)-8-(1-benzylpiperidin-4-yl)-12-[(1-benzyltriazol-4-yl)methyl]-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)-8-(1-benzylpiperidin-4-yl)-12-[(1-benzyltriazol-4-yl)methyl]-4-methyl-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione
PubChem CID154813685
Molecular FormulaC37H44N8O3S
Molecular Weight680.88 g/mol
Exact Mass680.33
IUPAC Name(12R)-8-(1-benzylpiperidin-4-yl)-12-[(1-benzyltriazol-4-yl)methyl]-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(Cc3ccccc3)CC1)CC(=O)N[C@H](Cc1cn(Cc3ccccc3)nn1)C(=O)N1CCC2CC1
InChIInChI=1S/C37H44N8O3S/c1-26-32-21-35(47)45(31-14-16-42(17-15-31)22-27-8-4-2-5-9-27)25-34(46)38-33(37(48)43-18-12-29(13-19-43)36(39-32)49-26)20-30-24-44(41-40-30)23-28-10-6-3-7-11-28/h2-11,24,29,31,33H,12-23,25H2,1H3,(H,38,46)/t33-/m1/s1
InChIKeyFJBJHSWXWSXHKR-MGBGTMOVSA-N
XLogP3.57
TPSA116.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.88
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (12R)-8-(1-benzylpiperidin-4-yl)-12-[(1-benzyltriazol-4-yl)methyl]-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

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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
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
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
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

Frequently Asked Questions

What is the IUPAC name of (12R)-8-(1-benzylpiperidin-4-yl)-12-[(1-benzyltriazol-4-yl)methyl]-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)-8-(1-benzylpiperidin-4-yl)-12-[(1-benzyltriazol-4-yl)methyl]-4-methyl-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione (CID 154813685) is (12R)-8-(1-benzylpiperidin-4-yl)-12-[(1-benzyltriazol-4-yl)methyl]-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)-8-(1-benzylpiperidin-4-yl)-12-[(1-benzyltriazol-4-yl)methyl]-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)-8-(1-benzylpiperidin-4-yl)-12-[(1-benzyltriazol-4-yl)methyl]-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(Cc3ccccc3)CC1)CC(=O)N[C@H](Cc1cn(Cc3ccccc3)nn1)C(=O)N1CCC2CC1.
What is the InChIKey of (12R)-8-(1-benzylpiperidin-4-yl)-12-[(1-benzyltriazol-4-yl)methyl]-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 FJBJHSWXWSXHKR-MGBGTMOVSA-N. The full InChI is InChI=1S/C37H44N8O3S/c1-26-32-21-35(47)45(31-14-16-42(17-15-31)22-27-8-4-2-5-9-27)25-34(46)38-33(37(48)43-18-12-29(13-19-43)36(39-32)49-26)20-30-24-44(41-40-30)23-28-10-6-3-7-11-28/h2-11,24,29,31,33H,12-23,25H2,1H3,(H,38,46)/t33-/m1/s1.
What are the key properties of (12R)-8-(1-benzylpiperidin-4-yl)-12-[(1-benzyltriazol-4-yl)methyl]-4-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)-12-[(1-benzyltriazol-4-yl)methyl]-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 680.88 g/mol, XLogP of 3.57, 7 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)-12-[(1-benzyltriazol-4-yl)methyl]-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 154813685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).