(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

C25H34N6O4 — CID 166621108

IUPAC(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
SMILESCc1nc2n(n1)CCN(C(=O)CO)CCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H]2Cc1ccccc1
InChIInChI=1S/C25H34N6O4/c1-18-26-24-20(16-19-8-3-2-4-9-19)27-25(35)21-10-5-6-13-30(21)22(33)11-7-12-29(23(34)17-32)14-15-31(24)28-18/h2-4,8-9,20-21,32H,5-7,10-17H2,1H3,(H,27,35)/t20-,21+/m1/s1
InChIKeyZVDCXBGDRFUDKP-RTWAWAEBSA-N
MW482.59 g/mol
LogP0.98
Rot. Bonds3

About (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

(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 (PubChem CID 166621108) has the molecular formula C25H34N6O4 and a molecular weight of 482.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166621108
Molecular FormulaC25H34N6O4
Molecular Weight482.59 g/mol
Exact Mass482.26
IUPAC Name(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
SMILESCc1nc2n(n1)CCN(C(=O)CO)CCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H]2Cc1ccccc1
InChIInChI=1S/C25H34N6O4/c1-18-26-24-20(16-19-8-3-2-4-9-19)27-25(35)21-10-5-6-13-30(21)22(33)11-7-12-29(23(34)17-32)14-15-31(24)28-18/h2-4,8-9,20-21,32H,5-7,10-17H2,1H3,(H,27,35)/t20-,21+/m1/s1
InChIKeyZVDCXBGDRFUDKP-RTWAWAEBSA-N
XLogP0.98
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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-(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-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)-12-[3-(1H-benzimidazol-2-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 166615824
(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-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-(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-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
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-(2-hydroxyacetyl)-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-(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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc2n(n1)CCN(C(=O)CO)CCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H]2Cc1ccccc1.
What is the InChIKey of (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?
The InChIKey is ZVDCXBGDRFUDKP-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H34N6O4/c1-18-26-24-20(16-19-8-3-2-4-9-19)27-25(35)21-10-5-6-13-30(21)22(33)11-7-12-29(23(34)17-32)14-15-31(24)28-18/h2-4,8-9,20-21,32H,5-7,10-17H2,1H3,(H,27,35)/t20-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 482.59 g/mol, XLogP of 0.98, 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-12-(2-hydroxyacetyl)-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 166621108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).