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

C25H27N3O2 — CID 175642478

IUPAC(1R,9S)-11-(2-phenylmethoxyethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cc(-c2ccccn2)cc2n1C[C@H]1C[C@@H]2CN(CCOCc2ccccc2)C1
InChIInChI=1S/C25H27N3O2/c29-25-14-21(23-8-4-5-9-26-23)13-24-22-12-20(16-28(24)25)15-27(17-22)10-11-30-18-19-6-2-1-3-7-19/h1-9,13-14,20,22H,10-12,15-18H2/t20-,22+/m0/s1
InChIKeyAIHJKFDBPYSHRH-RBBKRZOGSA-N
MW401.51 g/mol
LogP3.55
Rot. Bonds6

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

(1R,9S)-11-(2-phenylmethoxyethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175642478) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (1R,9S)-11-(2-phenylmethoxyethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(2-phenylmethoxyethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID175642478
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name(1R,9S)-11-(2-phenylmethoxyethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cc(-c2ccccn2)cc2n1C[C@H]1C[C@@H]2CN(CCOCc2ccccc2)C1
InChIInChI=1S/C25H27N3O2/c29-25-14-21(23-8-4-5-9-26-23)13-24-22-12-20(16-28(24)25)15-27(17-22)10-11-30-18-19-6-2-1-3-7-19/h1-9,13-14,20,22H,10-12,15-18H2/t20-,22+/m0/s1
InChIKeyAIHJKFDBPYSHRH-RBBKRZOGSA-N
XLogP3.55
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R,9S)-11-(2-phenylmethoxyethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-11-[(3S)-3-hydroxy-3-phenylpropyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172673656
(1R,9S)-11-[(2-fluoro-4-methoxyphenyl)methyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643272
(1R,9S)-11-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175642830
(1R,9S)-5-(1H-imidazol-2-yl)-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172673028
(1R,9S)-11-[(2R)-2-hydroxy-2-phenylacetyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172673025
(1R,9S)-11-(oxane-4-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172670031
methyl 2-[[(1R,9S)-6-oxo-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-oxazole-4-carboxylate
CID 175643867
(1R,9S)-11-(5-chloropyridine-2-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172673536
6-[(1R,9S)-6-oxo-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-2-carbonitrile
CID 175644500
(1R,9S)-11-[3-(2-methylimidazol-1-yl)propanoyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172658328
(1R,9S)-4-pyridin-3-yl-11-(2-pyridin-3-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643360
(1R,9S)-4-phenyl-11-(3,3,3-trifluoropropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641838

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(2-phenylmethoxyethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(2-phenylmethoxyethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175642478) is (1R,9S)-11-(2-phenylmethoxyethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(2-phenylmethoxyethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(2-phenylmethoxyethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cc(-c2ccccn2)cc2n1C[C@H]1C[C@@H]2CN(CCOCc2ccccc2)C1.
What is the InChIKey of (1R,9S)-11-(2-phenylmethoxyethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is AIHJKFDBPYSHRH-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H27N3O2/c29-25-14-21(23-8-4-5-9-26-23)13-24-22-12-20(16-28(24)25)15-27(17-22)10-11-30-18-19-6-2-1-3-7-19/h1-9,13-14,20,22H,10-12,15-18H2/t20-,22+/m0/s1.
What are the key properties of (1R,9S)-11-(2-phenylmethoxyethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(2-phenylmethoxyethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 401.51 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(2-phenylmethoxyethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175642478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).