(10S,13R)-10-benzyl-4-(5-chloro-1H-indole-2-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

C31H36ClN7O3 — CID 166619420

IUPAC(10S,13R)-10-benzyl-4-(5-chloro-1H-indole-2-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
SMILESCc1nc2n(n1)CCN(C(=O)c1cc3cc(Cl)ccc3[nH]1)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]2C(C)C
InChIInChI=1S/C31H36ClN7O3/c1-19(2)28-29-33-20(3)37-39(29)15-14-38(31(42)26-18-22-17-23(32)11-12-24(22)34-26)13-7-10-27(40)35-25(30(41)36-28)16-21-8-5-4-6-9-21/h4-6,8-9,11-12,17-19,25,28,34H,7,10,13-16H2,1-3H3,(H,35,40)(H,36,41)/t25-,28+/m0/s1
InChIKeyQYGWEIKMQGQHTE-LBNVMWSVSA-N
MW590.13 g/mol
LogP4.20
Rot. Bonds4

About (10S,13R)-10-benzyl-4-(5-chloro-1H-indole-2-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

(10S,13R)-10-benzyl-4-(5-chloro-1H-indole-2-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 166619420) has the molecular formula C31H36ClN7O3 and a molecular weight of 590.13 g/mol. Its IUPAC name is (10S,13R)-10-benzyl-4-(5-chloro-1H-indole-2-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

Molecular Properties

Compound Name(10S,13R)-10-benzyl-4-(5-chloro-1H-indole-2-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
PubChem CID166619420
Molecular FormulaC31H36ClN7O3
Molecular Weight590.13 g/mol
Exact Mass589.26
IUPAC Name(10S,13R)-10-benzyl-4-(5-chloro-1H-indole-2-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
SMILESCc1nc2n(n1)CCN(C(=O)c1cc3cc(Cl)ccc3[nH]1)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]2C(C)C
InChIInChI=1S/C31H36ClN7O3/c1-19(2)28-29-33-20(3)37-39(29)15-14-38(31(42)26-18-22-17-23(32)11-12-24(22)34-26)13-7-10-27(40)35-25(30(41)36-28)16-21-8-5-4-6-9-21/h4-6,8-9,11-12,17-19,25,28,34H,7,10,13-16H2,1-3H3,(H,35,40)(H,36,41)/t25-,28+/m0/s1
InChIKeyQYGWEIKMQGQHTE-LBNVMWSVSA-N
XLogP4.20
TPSA125.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.13
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (10S,13R)-10-benzyl-4-(5-chloro-1H-indole-2-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione with MolForge

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Related Compounds

(10S,13R)-10-benzyl-4-(2-benzylsulfonylbenzoyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166624329
(10S,13R)-4-(1,3-benzothiazole-6-carbonyl)-10-benzyl-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166614178
(10S,13R)-10-benzyl-16-methyl-13-propan-2-yl-4-[2-(tetrazol-1-yl)acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166612487
(10S,13R)-10-benzyl-4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione;formic acid
CID 171331060
(10S,13R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-10-benzyl-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166617524
(14R,17S)-14-benzyl-8-(2-chloro-6-fluoro-3-methylbenzoyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137345438
(1S,4R)-4-benzyl-12-(5-fluoro-1H-indole-2-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
CID 166617380
(14R,17S)-14-benzyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137344026
(14R,17S)-14-benzyl-20-methyl-8-(1-methylpyrrole-2-carbonyl)-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137342157
(14R,17S)-14-benzyl-8-(2,3-difluorobenzoyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137345530
(14R,17S)-14-benzyl-8-(4-methoxypyridine-2-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137337901
(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-(5-methyl-2H-triazole-4-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166621636

Frequently Asked Questions

What is the IUPAC name of (10S,13R)-10-benzyl-4-(5-chloro-1H-indole-2-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The IUPAC name of (10S,13R)-10-benzyl-4-(5-chloro-1H-indole-2-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166619420) is (10S,13R)-10-benzyl-4-(5-chloro-1H-indole-2-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.
What is the SMILES notation for (10S,13R)-10-benzyl-4-(5-chloro-1H-indole-2-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The canonical SMILES for (10S,13R)-10-benzyl-4-(5-chloro-1H-indole-2-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is Cc1nc2n(n1)CCN(C(=O)c1cc3cc(Cl)ccc3[nH]1)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]2C(C)C.
What is the InChIKey of (10S,13R)-10-benzyl-4-(5-chloro-1H-indole-2-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The InChIKey is QYGWEIKMQGQHTE-LBNVMWSVSA-N. The full InChI is InChI=1S/C31H36ClN7O3/c1-19(2)28-29-33-20(3)37-39(29)15-14-38(31(42)26-18-22-17-23(32)11-12-24(22)34-26)13-7-10-27(40)35-25(30(41)36-28)16-21-8-5-4-6-9-21/h4-6,8-9,11-12,17-19,25,28,34H,7,10,13-16H2,1-3H3,(H,35,40)(H,36,41)/t25-,28+/m0/s1.
What are the key properties of (10S,13R)-10-benzyl-4-(5-chloro-1H-indole-2-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
(10S,13R)-10-benzyl-4-(5-chloro-1H-indole-2-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione has a molecular weight of 590.13 g/mol, XLogP of 4.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13R)-10-benzyl-4-(5-chloro-1H-indole-2-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is sourced from PubChem (CID 166619420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).