(1R,9S)-4-(5-methoxy-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H27N3O2 — CID 175643980

IUPAC(1R,9S)-4-(5-methoxy-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1cncc(-c2cc3n(c(=O)c2)C[C@H]2C[C@@H]3CN(CC(C)C)C2)c1
InChIInChI=1S/C21H27N3O2/c1-14(2)10-23-11-15-4-18(13-23)20-6-16(7-21(25)24(20)12-15)17-5-19(26-3)9-22-8-17/h5-9,14-15,18H,4,10-13H2,1-3H3/t15-,18+/m0/s1
InChIKeyHOECUDQHXXFCFZ-MAUKXSAKSA-N
MW353.47 g/mol
LogP2.99
Rot. Bonds4

About (1R,9S)-4-(5-methoxy-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-4-(5-methoxy-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175643980) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (1R,9S)-4-(5-methoxy-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-4-(5-methoxy-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID175643980
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(1R,9S)-4-(5-methoxy-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1cncc(-c2cc3n(c(=O)c2)C[C@H]2C[C@@H]3CN(CC(C)C)C2)c1
InChIInChI=1S/C21H27N3O2/c1-14(2)10-23-11-15-4-18(13-23)20-6-16(7-21(25)24(20)12-15)17-5-19(26-3)9-22-8-17/h5-9,14-15,18H,4,10-13H2,1-3H3/t15-,18+/m0/s1
InChIKeyHOECUDQHXXFCFZ-MAUKXSAKSA-N
XLogP2.99
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,9S)-4-(5-methoxy-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one 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

(1R,9S)-4-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176506742
(1R,9S)-4-(2,4-dimethoxyphenyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643341
(1R,9S)-4-(6-amino-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645232
(1R,9S)-4-(2-amino-5-methoxy-6-methyl-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643049
(1R,9S)-11-(2-methylpropyl)-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175642229
(1R,9S)-11-(3-methylbutyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645158
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643506
N-ethyl-4-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide
CID 175641807
(1R,9S)-11-(2-methylpropyl)-4-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176506633
(1R,9S)-4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176506898
(1R,9S)-11-(2-methylpropyl)-4-(1,6-naphthyridin-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641084
methyl 5-[(1R,9S)-6-oxo-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoate
CID 175645789

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-(5-methoxy-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-4-(5-methoxy-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175643980) is (1R,9S)-4-(5-methoxy-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-4-(5-methoxy-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-4-(5-methoxy-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1cncc(-c2cc3n(c(=O)c2)C[C@H]2C[C@@H]3CN(CC(C)C)C2)c1.
What is the InChIKey of (1R,9S)-4-(5-methoxy-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is HOECUDQHXXFCFZ-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-14(2)10-23-11-15-4-18(13-23)20-6-16(7-21(25)24(20)12-15)17-5-19(26-3)9-22-8-17/h5-9,14-15,18H,4,10-13H2,1-3H3/t15-,18+/m0/s1.
What are the key properties of (1R,9S)-4-(5-methoxy-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-4-(5-methoxy-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 353.47 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-4-(5-methoxy-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175643980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).