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

C23H30N2O3 — CID 175643341

IUPAC(1R,9S)-4-(2,4-dimethoxyphenyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(-c2cc3n(c(=O)c2)C[C@H]2C[C@@H]3CN(CC(C)C)C2)c(OC)c1
InChIInChI=1S/C23H30N2O3/c1-15(2)11-24-12-16-7-18(14-24)21-8-17(9-23(26)25(21)13-16)20-6-5-19(27-3)10-22(20)28-4/h5-6,8-10,15-16,18H,7,11-14H2,1-4H3/t16-,18+/m0/s1
InChIKeyCTTZBSALWFLDHA-FUHWJXTLSA-N
MW382.50 g/mol
LogP3.61
Rot. Bonds5

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

(1R,9S)-4-(2,4-dimethoxyphenyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175643341) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is (1R,9S)-4-(2,4-dimethoxyphenyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-4-(2,4-dimethoxyphenyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID175643341
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name(1R,9S)-4-(2,4-dimethoxyphenyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(-c2cc3n(c(=O)c2)C[C@H]2C[C@@H]3CN(CC(C)C)C2)c(OC)c1
InChIInChI=1S/C23H30N2O3/c1-15(2)11-24-12-16-7-18(14-24)21-8-17(9-23(26)25(21)13-16)20-6-5-19(27-3)10-22(20)28-4/h5-6,8-10,15-16,18H,7,11-14H2,1-4H3/t16-,18+/m0/s1
InChIKeyCTTZBSALWFLDHA-FUHWJXTLSA-N
XLogP3.61
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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)-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)-11-[(2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 872939
(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-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175642229
(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
(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
N-ethyl-3-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide
CID 175642993
(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)-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

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-(2,4-dimethoxyphenyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (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) is (1R,9S)-4-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-4-(2,4-dimethoxyphenyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc(-c2cc3n(c(=O)c2)C[C@H]2C[C@@H]3CN(CC(C)C)C2)c(OC)c1.
What is the InChIKey of (1R,9S)-4-(2,4-dimethoxyphenyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is CTTZBSALWFLDHA-FUHWJXTLSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-15(2)11-24-12-16-7-18(14-24)21-8-17(9-23(26)25(21)13-16)20-6-5-19(27-3)10-22(20)28-4/h5-6,8-10,15-16,18H,7,11-14H2,1-4H3/t16-,18+/m0/s1.
What are the key properties of (1R,9S)-4-(2,4-dimethoxyphenyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-4-(2,4-dimethoxyphenyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 382.50 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-4-(2,4-dimethoxyphenyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175643341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).