(1S,4R)-4-benzyl-7-methyl-12-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione

C33H41N7O4 — CID 166617934

IUPAC(1S,4R)-4-benzyl-7-methyl-12-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
SMILESCc1nc2n(n1)CCN(C(=O)c1[nH]c3c(c1C)C(=O)CCC3)CCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H]2Cc1ccccc1
InChIInChI=1S/C33H41N7O4/c1-21-29-24(12-8-14-27(29)41)35-30(21)33(44)38-16-9-15-28(42)39-17-7-6-13-26(39)32(43)36-25(20-23-10-4-3-5-11-23)31-34-22(2)37-40(31)19-18-38/h3-5,10-11,25-26,35H,6-9,12-20H2,1-2H3,(H,36,43)/t25-,26+/m1/s1
InChIKeyMQODTRUQMBOQBJ-FTJBHMTQSA-N
MW599.74 g/mol
LogP3.46
Rot. Bonds3

About (1S,4R)-4-benzyl-7-methyl-12-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione

(1S,4R)-4-benzyl-7-methyl-12-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione (PubChem CID 166617934) has the molecular formula C33H41N7O4 and a molecular weight of 599.74 g/mol. Its IUPAC name is (1S,4R)-4-benzyl-7-methyl-12-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione.

Molecular Properties

Compound Name(1S,4R)-4-benzyl-7-methyl-12-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
PubChem CID166617934
Molecular FormulaC33H41N7O4
Molecular Weight599.74 g/mol
Exact Mass599.32
IUPAC Name(1S,4R)-4-benzyl-7-methyl-12-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
SMILESCc1nc2n(n1)CCN(C(=O)c1[nH]c3c(c1C)C(=O)CCC3)CCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H]2Cc1ccccc1
InChIInChI=1S/C33H41N7O4/c1-21-29-24(12-8-14-27(29)41)35-30(21)33(44)38-16-9-15-28(42)39-17-7-6-13-26(39)32(43)36-25(20-23-10-4-3-5-11-23)31-34-22(2)37-40(31)19-18-38/h3-5,10-11,25-26,35H,6-9,12-20H2,1-2H3,(H,36,43)/t25-,26+/m1/s1
InChIKeyMQODTRUQMBOQBJ-FTJBHMTQSA-N
XLogP3.46
TPSA133.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.74
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,4R)-4-benzyl-7-methyl-12-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione with MolForge

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Related Compounds

(1S,4R)-4-benzyl-7-methyl-12-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
CID 166613565
(1S,4R)-4-benzyl-7-methyl-12-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
CID 166614466
(1S,4R)-4-benzyl-12-(2-hydroxyacetyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
CID 166621108
5-[(1S,4R)-4-benzyl-7-methyl-2,16-dioxo-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-12-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 166614713
(1S,4R)-4-benzyl-12-(2-fluoro-6-methylbenzoyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
CID 166615097
(1S,4R)-4-benzyl-7-methyl-12-(2,3,4-trimethoxybenzoyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
CID 166621324
(1S,4R)-4-benzyl-7-methyl-12-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
CID 166619353
(1S,4R)-4-benzyl-7-methyl-12-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
CID 166621626
(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
(1S,4R)-4-benzyl-12-(2-chloro-6-fluoro-3-methylbenzoyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
CID 166614752
(1S,4R)-4-benzyl-12-(2-methoxypyridine-4-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
CID 166613146
(1S,4R)-12-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
CID 166620347

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-benzyl-7-methyl-12-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?
The IUPAC name of (1S,4R)-4-benzyl-7-methyl-12-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione (CID 166617934) is (1S,4R)-4-benzyl-7-methyl-12-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione.
What is the SMILES notation for (1S,4R)-4-benzyl-7-methyl-12-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?
The canonical SMILES for (1S,4R)-4-benzyl-7-methyl-12-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione is Cc1nc2n(n1)CCN(C(=O)c1[nH]c3c(c1C)C(=O)CCC3)CCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H]2Cc1ccccc1.
What is the InChIKey of (1S,4R)-4-benzyl-7-methyl-12-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?
The InChIKey is MQODTRUQMBOQBJ-FTJBHMTQSA-N. The full InChI is InChI=1S/C33H41N7O4/c1-21-29-24(12-8-14-27(29)41)35-30(21)33(44)38-16-9-15-28(42)39-17-7-6-13-26(39)32(43)36-25(20-23-10-4-3-5-11-23)31-34-22(2)37-40(31)19-18-38/h3-5,10-11,25-26,35H,6-9,12-20H2,1-2H3,(H,36,43)/t25-,26+/m1/s1.
What are the key properties of (1S,4R)-4-benzyl-7-methyl-12-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?
(1S,4R)-4-benzyl-7-methyl-12-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione has a molecular weight of 599.74 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-benzyl-7-methyl-12-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione is sourced from PubChem (CID 166617934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).