(10R,13R)-13-methyl-10-(2-methylpropyl)-4-(3-phenoxypropanoyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

C31H40N6O4 — CID 166620999

IUPAC(10R,13R)-13-methyl-10-(2-methylpropyl)-4-(3-phenoxypropanoyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
SMILESCC(C)C[C@H]1NC(=O)CCCN(C(=O)CCOc2ccccc2)CCn2nc(-c3ccccc3)nc2[C@@H](C)NC1=O
InChIInChI=1S/C31H40N6O4/c1-22(2)21-26-31(40)32-23(3)30-34-29(24-11-6-4-7-12-24)35-37(30)19-18-36(17-10-15-27(38)33-26)28(39)16-20-41-25-13-8-5-9-14-25/h4-9,11-14,22-23,26H,10,15-21H2,1-3H3,(H,32,40)(H,33,38)/t23-,26-/m1/s1
InChIKeyOLAAKHMJUQHGDR-ZEQKJWHPSA-N
MW560.70 g/mol
LogP3.74
Rot. Bonds7

About (10R,13R)-13-methyl-10-(2-methylpropyl)-4-(3-phenoxypropanoyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

(10R,13R)-13-methyl-10-(2-methylpropyl)-4-(3-phenoxypropanoyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 166620999) has the molecular formula C31H40N6O4 and a molecular weight of 560.70 g/mol. Its IUPAC name is (10R,13R)-13-methyl-10-(2-methylpropyl)-4-(3-phenoxypropanoyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

Molecular Properties

Compound Name(10R,13R)-13-methyl-10-(2-methylpropyl)-4-(3-phenoxypropanoyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
PubChem CID166620999
Molecular FormulaC31H40N6O4
Molecular Weight560.70 g/mol
Exact Mass560.31
IUPAC Name(10R,13R)-13-methyl-10-(2-methylpropyl)-4-(3-phenoxypropanoyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
SMILESCC(C)C[C@H]1NC(=O)CCCN(C(=O)CCOc2ccccc2)CCn2nc(-c3ccccc3)nc2[C@@H](C)NC1=O
InChIInChI=1S/C31H40N6O4/c1-22(2)21-26-31(40)32-23(3)30-34-29(24-11-6-4-7-12-24)35-37(30)19-18-36(17-10-15-27(38)33-26)28(39)16-20-41-25-13-8-5-9-14-25/h4-9,11-14,22-23,26H,10,15-21H2,1-3H3,(H,32,40)(H,33,38)/t23-,26-/m1/s1
InChIKeyOLAAKHMJUQHGDR-ZEQKJWHPSA-N
XLogP3.74
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (10R,13R)-13-methyl-10-(2-methylpropyl)-4-(3-phenoxypropanoyl)-16-phenyl-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

(10R,13R)-13-methyl-10-(2-methylpropyl)-4-(oxane-4-carbonyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166616906
(10R,13R)-13-methyl-10-(2-methylpropyl)-4-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166620083
(10S,13R)-4-(5-methylhex-4-enoyl)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166617736
(13R,16S)-16-methyl-13-(2-methylpropyl)-19-phenyl-7-(pyridin-2-ylmethyl)-1,4,7,12,15,18,20-heptazabicyclo[15.3.0]icosa-17,19-diene-3,11,14-trione
CID 137344137
(12R,15R,18S)-8-[3-(3,4-dimethoxyphenyl)propanoyl]-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
CID 137341092
(10S,13R)-10-(2-methylsulfanylethyl)-4-[3-(4-oxoquinazolin-3-yl)propanoyl]-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166616459
(10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-4-[(E)-3-phenylprop-2-enoyl]-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166614848
(12R,15R,18S)-8-(cycloheptanecarbonyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
CID 137342108
(10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166619609
(10S,13R)-4-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166618111
(10S,13R)-10-(2-methylsulfanylethyl)-4-[2-(4-methylsulfonylphenyl)acetyl]-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166615435
(10S,13R)-10-(2-methylsulfanylethyl)-4-(1-oxo-2,3-dihydroindene-4-carbonyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166621870

Frequently Asked Questions

What is the IUPAC name of (10R,13R)-13-methyl-10-(2-methylpropyl)-4-(3-phenoxypropanoyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The IUPAC name of (10R,13R)-13-methyl-10-(2-methylpropyl)-4-(3-phenoxypropanoyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166620999) is (10R,13R)-13-methyl-10-(2-methylpropyl)-4-(3-phenoxypropanoyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.
What is the SMILES notation for (10R,13R)-13-methyl-10-(2-methylpropyl)-4-(3-phenoxypropanoyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The canonical SMILES for (10R,13R)-13-methyl-10-(2-methylpropyl)-4-(3-phenoxypropanoyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is CC(C)C[C@H]1NC(=O)CCCN(C(=O)CCOc2ccccc2)CCn2nc(-c3ccccc3)nc2[C@@H](C)NC1=O.
What is the InChIKey of (10R,13R)-13-methyl-10-(2-methylpropyl)-4-(3-phenoxypropanoyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The InChIKey is OLAAKHMJUQHGDR-ZEQKJWHPSA-N. The full InChI is InChI=1S/C31H40N6O4/c1-22(2)21-26-31(40)32-23(3)30-34-29(24-11-6-4-7-12-24)35-37(30)19-18-36(17-10-15-27(38)33-26)28(39)16-20-41-25-13-8-5-9-14-25/h4-9,11-14,22-23,26H,10,15-21H2,1-3H3,(H,32,40)(H,33,38)/t23-,26-/m1/s1.
What are the key properties of (10R,13R)-13-methyl-10-(2-methylpropyl)-4-(3-phenoxypropanoyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
(10R,13R)-13-methyl-10-(2-methylpropyl)-4-(3-phenoxypropanoyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione has a molecular weight of 560.70 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13R)-13-methyl-10-(2-methylpropyl)-4-(3-phenoxypropanoyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is sourced from PubChem (CID 166620999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).