4-[4-[(8R)-8-[(3R,5S,7S)-3,7-dimethyl-8-azatricyclo[5.2.1.03,9]decan-5-yl]-5,6,7,8-tetrahydrocinnolin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one

C31H36N4O2 — CID 162764627

IUPAC4-[4-[(8R)-8-[(3R,5S,7S)-3,7-dimethyl-8-azatricyclo[5.2.1.03,9]decan-5-yl]-5,6,7,8-tetrahydrocinnolin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCn1ccc(-c2ccc(-c3cc4c(nn3)[C@@H]([C@@H]3C[C@@]5(C)CC6C[C@@](C)(C3)C6N5)CCC4)c(O)c2)cc1=O
InChIInChI=1S/C31H36N4O2/c1-30-14-21(16-31(2)17-22(15-30)29(30)32-31)23-6-4-5-20-11-25(33-34-28(20)23)24-8-7-18(12-26(24)36)19-9-10-35(3)27(37)13-19/h7-13,21-23,29,32,36H,4-6,14-17H2,1-3H3/t21-,22?,23+,29?,30+,31-/m0/s1
InChIKeyYILAWCYSWNZVNH-XQELWGNSSA-N
MW496.66 g/mol
LogP5.19
Rot. Bonds3

About 4-[4-[(8R)-8-[(3R,5S,7S)-3,7-dimethyl-8-azatricyclo[5.2.1.03,9]decan-5-yl]-5,6,7,8-tetrahydrocinnolin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one

4-[4-[(8R)-8-[(3R,5S,7S)-3,7-dimethyl-8-azatricyclo[5.2.1.03,9]decan-5-yl]-5,6,7,8-tetrahydrocinnolin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one (PubChem CID 162764627) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 4-[4-[(8R)-8-[(3R,5S,7S)-3,7-dimethyl-8-azatricyclo[5.2.1.03,9]decan-5-yl]-5,6,7,8-tetrahydrocinnolin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[4-[(8R)-8-[(3R,5S,7S)-3,7-dimethyl-8-azatricyclo[5.2.1.03,9]decan-5-yl]-5,6,7,8-tetrahydrocinnolin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
PubChem CID162764627
Molecular FormulaC31H36N4O2
Molecular Weight496.66 g/mol
Exact Mass496.28
IUPAC Name4-[4-[(8R)-8-[(3R,5S,7S)-3,7-dimethyl-8-azatricyclo[5.2.1.03,9]decan-5-yl]-5,6,7,8-tetrahydrocinnolin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCn1ccc(-c2ccc(-c3cc4c(nn3)[C@@H]([C@@H]3C[C@@]5(C)CC6C[C@@](C)(C3)C6N5)CCC4)c(O)c2)cc1=O
InChIInChI=1S/C31H36N4O2/c1-30-14-21(16-31(2)17-22(15-30)29(30)32-31)23-6-4-5-20-11-25(33-34-28(20)23)24-8-7-18(12-26(24)36)19-9-10-35(3)27(37)13-19/h7-13,21-23,29,32,36H,4-6,14-17H2,1-3H3/t21-,22?,23+,29?,30+,31-/m0/s1
InChIKeyYILAWCYSWNZVNH-XQELWGNSSA-N
XLogP5.19
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(8R)-8-[(3R,5S,7S)-3,7-dimethyl-8-azatricyclo[5.2.1.03,9]decan-5-yl]-5,6,7,8-tetrahydrocinnolin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(8R)-8-[(3R,5S,7S)-3,7-dimethyl-8-azatricyclo[5.2.1.03,9]decan-5-yl]-5,6,7,8-tetrahydrocinnolin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[4-[(8R)-8-[(3R,5S,7S)-3,7-dimethyl-8-azatricyclo[5.2.1.03,9]decan-5-yl]-5,6,7,8-tetrahydrocinnolin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one (CID 162764627) is 4-[4-[(8R)-8-[(3R,5S,7S)-3,7-dimethyl-8-azatricyclo[5.2.1.03,9]decan-5-yl]-5,6,7,8-tetrahydrocinnolin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[4-[(8R)-8-[(3R,5S,7S)-3,7-dimethyl-8-azatricyclo[5.2.1.03,9]decan-5-yl]-5,6,7,8-tetrahydrocinnolin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[4-[(8R)-8-[(3R,5S,7S)-3,7-dimethyl-8-azatricyclo[5.2.1.03,9]decan-5-yl]-5,6,7,8-tetrahydrocinnolin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one is Cn1ccc(-c2ccc(-c3cc4c(nn3)[C@@H]([C@@H]3C[C@@]5(C)CC6C[C@@](C)(C3)C6N5)CCC4)c(O)c2)cc1=O.
What is the InChIKey of 4-[4-[(8R)-8-[(3R,5S,7S)-3,7-dimethyl-8-azatricyclo[5.2.1.03,9]decan-5-yl]-5,6,7,8-tetrahydrocinnolin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The InChIKey is YILAWCYSWNZVNH-XQELWGNSSA-N. The full InChI is InChI=1S/C31H36N4O2/c1-30-14-21(16-31(2)17-22(15-30)29(30)32-31)23-6-4-5-20-11-25(33-34-28(20)23)24-8-7-18(12-26(24)36)19-9-10-35(3)27(37)13-19/h7-13,21-23,29,32,36H,4-6,14-17H2,1-3H3/t21-,22?,23+,29?,30+,31-/m0/s1.
What are the key properties of 4-[4-[(8R)-8-[(3R,5S,7S)-3,7-dimethyl-8-azatricyclo[5.2.1.03,9]decan-5-yl]-5,6,7,8-tetrahydrocinnolin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
4-[4-[(8R)-8-[(3R,5S,7S)-3,7-dimethyl-8-azatricyclo[5.2.1.03,9]decan-5-yl]-5,6,7,8-tetrahydrocinnolin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one has a molecular weight of 496.66 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(8R)-8-[(3R,5S,7S)-3,7-dimethyl-8-azatricyclo[5.2.1.03,9]decan-5-yl]-5,6,7,8-tetrahydrocinnolin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 162764627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).