2-[(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-3-carbonitrile

C25H24N4O2 — CID 164692122

IUPAC2-[(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-3-carbonitrile
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(c4ncccc4C#N)C3)c3cccc(=O)n32)c1
InChIInChI=1S/C25H24N4O2/c1-31-21-7-2-5-17(11-21)12-23-20-13-19(22-8-3-9-24(30)29(22)23)15-28(16-20)25-18(14-26)6-4-10-27-25/h2-11,19-20,23H,12-13,15-16H2,1H3/t19-,20+,23+/m1/s1
InChIKeyINTLJWDXQUZOSL-QTEQDKRBSA-N
MW412.49 g/mol
LogP3.53
Rot. Bonds4

About 2-[(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-3-carbonitrile

2-[(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-3-carbonitrile (PubChem CID 164692122) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-3-carbonitrile
PubChem CID164692122
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name2-[(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-3-carbonitrile
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(c4ncccc4C#N)C3)c3cccc(=O)n32)c1
InChIInChI=1S/C25H24N4O2/c1-31-21-7-2-5-17(11-21)12-23-20-13-19(22-8-3-9-24(30)29(22)23)15-28(16-20)25-18(14-26)6-4-10-27-25/h2-11,19-20,23H,12-13,15-16H2,1H3/t19-,20+,23+/m1/s1
InChIKeyINTLJWDXQUZOSL-QTEQDKRBSA-N
XLogP3.53
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-3-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-[(1R,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-3-carbonitrile
CID 164691733
(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(5-methyl-1,2,4-oxadiazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 165422992
formic acid;(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 166599766
(1R,8S,9S)-11-(1,3-dihydroxypropan-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164692395
(1R,8S,9S)-11-(1-aminocyclobutanecarbonyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164687879
(1R,8S,9S)-11-(1-aminocyclopentanecarbonyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171316705
(1R,8S,9S)-11-[2-(cyclopropylamino)acetyl]-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164695925
(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2-methyl-1,3-oxazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164688975
(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[(2S)-piperidine-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171317249
(1R,8S,9S)-11-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;formic acid
CID 171317339
2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile
CID 171335654
2-[4-(3-methoxyphenyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 28792674

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-3-carbonitrile (CID 164692122) is 2-[(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-3-carbonitrile is COc1cccc(C[C@H]2[C@H]3C[C@H](CN(c4ncccc4C#N)C3)c3cccc(=O)n32)c1.
What is the InChIKey of 2-[(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-3-carbonitrile?
The InChIKey is INTLJWDXQUZOSL-QTEQDKRBSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-31-21-7-2-5-17(11-21)12-23-20-13-19(22-8-3-9-24(30)29(22)23)15-28(16-20)25-18(14-26)6-4-10-27-25/h2-11,19-20,23H,12-13,15-16H2,1H3/t19-,20+,23+/m1/s1.
What are the key properties of 2-[(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-3-carbonitrile?
2-[(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-3-carbonitrile has a molecular weight of 412.49 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 164692122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).