(1R,9S)-11-(3-methoxypyridine-4-carbonyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

About (1R,9S)-11-(3-methoxypyridine-4-carbonyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(3-methoxypyridine-4-carbonyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172667291) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is (1R,9S)-11-(3-methoxypyridine-4-carbonyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name	(1R,9S)-11-(3-methoxypyridine-4-carbonyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID	172667291
Molecular Formula	C23H22N4O3
Molecular Weight	402.45 g/mol
Exact Mass	402.17
IUPAC Name	(1R,9S)-11-(3-methoxypyridine-4-carbonyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILES	COc1cnccc1C(=O)N1C[C@@H]2C[C@H](C1)c1cc(-c3cccnc3)cc(=O)n1C2
InChI	InChI=1S/C23H22N4O3/c1-30-21-11-25-6-4-19(21)23(29)26-12-15-7-18(14-26)20-8-17(9-22(28)27(20)13-15)16-3-2-5-24-10-16/h2-6,8-11,15,18H,7,12-14H2,1H3/t15-,18+/m0/s1
InChIKey	XBOYMSLEKFLUAI-MAUKXSAKSA-N
XLogP	2.57
TPSA	77.32 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.45
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(3-methoxypyridine-4-carbonyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-(3-methoxypyridine-4-carbonyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172667291) is (1R,9S)-11-(3-methoxypyridine-4-carbonyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-(3-methoxypyridine-4-carbonyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-(3-methoxypyridine-4-carbonyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1cnccc1C(=O)N1C[C@@H]2C[C@H](C1)c1cc(-c3cccnc3)cc(=O)n1C2.

What is the InChIKey of (1R,9S)-11-(3-methoxypyridine-4-carbonyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is XBOYMSLEKFLUAI-MAUKXSAKSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-30-21-11-25-6-4-19(21)23(29)26-12-15-7-18(14-26)20-8-17(9-22(28)27(20)13-15)16-3-2-5-24-10-16/h2-6,8-11,15,18H,7,12-14H2,1H3/t15-,18+/m0/s1.

What are the key properties of (1R,9S)-11-(3-methoxypyridine-4-carbonyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-(3-methoxypyridine-4-carbonyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 402.45 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-(3-methoxypyridine-4-carbonyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172667291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).