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

C22H26N4O — CID 164691733

IUPAC2-[(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
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(c3ncccc3C#N)C2)c2cccc(=O)n21
InChIInChI=1S/C22H26N4O/c1-15(2)8-9-20-18-11-17(19-6-3-7-21(27)26(19)20)13-25(14-18)22-16(12-23)5-4-10-24-22/h3-7,10,15,17-18,20H,8-9,11,13-14H2,1-2H3/t17-,18+,20+/m1/s1
InChIKeyJEFLGYAYGZJOPT-HBFSDRIKSA-N
MW362.48 g/mol
LogP3.72
Rot. Bonds4

About 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

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 (PubChem CID 164691733) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID164691733
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name2-[(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
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(c3ncccc3C#N)C2)c2cccc(=O)n21
InChIInChI=1S/C22H26N4O/c1-15(2)8-9-20-18-11-17(19-6-3-7-21(27)26(19)20)13-25(14-18)22-16(12-23)5-4-10-24-22/h3-7,10,15,17-18,20H,8-9,11,13-14H2,1-2H3/t17-,18+,20+/m1/s1
InChIKeyJEFLGYAYGZJOPT-HBFSDRIKSA-N
XLogP3.72
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-3-carbonitrile
CID 164692122
6-[(1R,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-2-carbonitrile
CID 164694801
N-[[(1R,8R,9S)-11-(2-cyanobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide
CID 169416693
(1R,8S,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164695726
(1R,8S,9S)-11-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163306304
(1R,8S,9S)-8-(3-methylbutyl)-11-[(3S)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164688550
2-[3-[(3-cyclopropyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile
CID 126927306
2-[5-(4-ethyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
CID 163345011
2-(3-azabicyclo[4.1.0]heptan-3-yl)pyridine-3-carbonitrile
CID 117045417
(1R,8S,9S)-8-(3-methylbutyl)-11-(4-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164688154
(1R,8R,9S)-11-[(2-amino-3-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 169416355
2-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile
CID 163344563

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC[C@H]1[C@H]2C[C@H](CN(c3ncccc3C#N)C2)c2cccc(=O)n21.
What is the InChIKey of 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?
The InChIKey is JEFLGYAYGZJOPT-HBFSDRIKSA-N. The full InChI is InChI=1S/C22H26N4O/c1-15(2)8-9-20-18-11-17(19-6-3-7-21(27)26(19)20)13-25(14-18)22-16(12-23)5-4-10-24-22/h3-7,10,15,17-18,20H,8-9,11,13-14H2,1-2H3/t17-,18+,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 362.48 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164691733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).