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

C36H46N6O4 — CID 166623779

IUPAC(1S,4R)-4-benzyl-12-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
SMILESCOc1ccc(C2(C(=O)N3CCCC(=O)N4CCCC[C@H]4C(=O)N[C@H](Cc4ccccc4)c4nc(C)nn4CC3)CCCC2)cc1
InChIInChI=1S/C36H46N6O4/c1-26-37-33-30(25-27-11-4-3-5-12-27)38-34(44)31-13-6-9-22-41(31)32(43)14-10-21-40(23-24-42(33)39-26)35(45)36(19-7-8-20-36)28-15-17-29(46-2)18-16-28/h3-5,11-12,15-18,30-31H,6-10,13-14,19-25H2,1-2H3,(H,38,44)/t30-,31+/m1/s1
InChIKeyBRXQNBYHCQMHEI-JSOSNVBQSA-N
MW626.80 g/mol
LogP4.51
Rot. Bonds5

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

(1S,4R)-4-benzyl-12-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione (PubChem CID 166623779) has the molecular formula C36H46N6O4 and a molecular weight of 626.80 g/mol. Its IUPAC name is (1S,4R)-4-benzyl-12-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-7-methyl-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-12-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
PubChem CID166623779
Molecular FormulaC36H46N6O4
Molecular Weight626.80 g/mol
Exact Mass626.36
IUPAC Name(1S,4R)-4-benzyl-12-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
SMILESCOc1ccc(C2(C(=O)N3CCCC(=O)N4CCCC[C@H]4C(=O)N[C@H](Cc4ccccc4)c4nc(C)nn4CC3)CCCC2)cc1
InChIInChI=1S/C36H46N6O4/c1-26-37-33-30(25-27-11-4-3-5-12-27)38-34(44)31-13-6-9-22-41(31)32(43)14-10-21-40(23-24-42(33)39-26)35(45)36(19-7-8-20-36)28-15-17-29(46-2)18-16-28/h3-5,11-12,15-18,30-31H,6-10,13-14,19-25H2,1-2H3,(H,38,44)/t30-,31+/m1/s1
InChIKeyBRXQNBYHCQMHEI-JSOSNVBQSA-N
XLogP4.51
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.80
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,4R)-4-benzyl-12-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-7-methyl-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-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
(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-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)-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-[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-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-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-(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-12-[2-(3-chloro-4-hydroxyphenyl)acetyl]-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
CID 166620150
(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
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-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

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-benzyl-12-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-7-methyl-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-12-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione (CID 166623779) is (1S,4R)-4-benzyl-12-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-7-methyl-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-12-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-7-methyl-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-12-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione is COc1ccc(C2(C(=O)N3CCCC(=O)N4CCCC[C@H]4C(=O)N[C@H](Cc4ccccc4)c4nc(C)nn4CC3)CCCC2)cc1.
What is the InChIKey of (1S,4R)-4-benzyl-12-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?
The InChIKey is BRXQNBYHCQMHEI-JSOSNVBQSA-N. The full InChI is InChI=1S/C36H46N6O4/c1-26-37-33-30(25-27-11-4-3-5-12-27)38-34(44)31-13-6-9-22-41(31)32(43)14-10-21-40(23-24-42(33)39-26)35(45)36(19-7-8-20-36)28-15-17-29(46-2)18-16-28/h3-5,11-12,15-18,30-31H,6-10,13-14,19-25H2,1-2H3,(H,38,44)/t30-,31+/m1/s1.
What are the key properties of (1S,4R)-4-benzyl-12-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?
(1S,4R)-4-benzyl-12-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione has a molecular weight of 626.80 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-benzyl-12-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione is sourced from PubChem (CID 166623779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).