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

C22H26N4O — CID 164694801

IUPAC6-[(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
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(c3cccc(C#N)n3)C2)c2cccc(=O)n21
InChIInChI=1S/C22H26N4O/c1-15(2)9-10-20-17-11-16(19-6-4-8-22(27)26(19)20)13-25(14-17)21-7-3-5-18(12-23)24-21/h3-8,15-17,20H,9-11,13-14H2,1-2H3/t16-,17+,20+/m1/s1
InChIKeyLLDYTYILHHBBGU-UWVAXJGDSA-N
MW362.48 g/mol
LogP3.72
Rot. Bonds4

About 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

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 (PubChem CID 164694801) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID164694801
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name6-[(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
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(c3cccc(C#N)n3)C2)c2cccc(=O)n21
InChIInChI=1S/C22H26N4O/c1-15(2)9-10-20-17-11-16(19-6-4-8-22(27)26(19)20)13-25(14-17)21-7-3-5-18(12-23)24-21/h3-8,15-17,20H,9-11,13-14H2,1-2H3/t16-,17+,20+/m1/s1
InChIKeyLLDYTYILHHBBGU-UWVAXJGDSA-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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC[C@H]1[C@H]2C[C@H](CN(c3cccc(C#N)n3)C2)c2cccc(=O)n21.
What is the InChIKey of 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?
The InChIKey is LLDYTYILHHBBGU-UWVAXJGDSA-N. The full InChI is InChI=1S/C22H26N4O/c1-15(2)9-10-20-17-11-16(19-6-4-8-22(27)26(19)20)13-25(14-17)21-7-3-5-18(12-23)24-21/h3-8,15-17,20H,9-11,13-14H2,1-2H3/t16-,17+,20+/m1/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 164694801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).