(1S,11R)-2-(2,4-dimethoxybenzoyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C22H32N2O4 — CID 110199365

IUPAC(1S,11R)-2-(2,4-dimethoxybenzoyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCOc1ccc(C(=O)N2CCCCCCN(C)C(=O)[C@@H]3CCC[C@@H]32)c(OC)c1
InChIInChI=1S/C22H32N2O4/c1-23-13-6-4-5-7-14-24(19-10-8-9-17(19)21(23)25)22(26)18-12-11-16(27-2)15-20(18)28-3/h11-12,15,17,19H,4-10,13-14H2,1-3H3/t17-,19+/m1/s1
InChIKeyUACUJWAFFYSYFJ-MJGOQNOKSA-N
MW388.51 g/mol
LogP3.35
Rot. Bonds3

About (1S,11R)-2-(2,4-dimethoxybenzoyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-2-(2,4-dimethoxybenzoyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199365) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is (1S,11R)-2-(2,4-dimethoxybenzoyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-(2,4-dimethoxybenzoyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199365
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name(1S,11R)-2-(2,4-dimethoxybenzoyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCOc1ccc(C(=O)N2CCCCCCN(C)C(=O)[C@@H]3CCC[C@@H]32)c(OC)c1
InChIInChI=1S/C22H32N2O4/c1-23-13-6-4-5-7-14-24(19-10-8-9-17(19)21(23)25)22(26)18-12-11-16(27-2)15-20(18)28-3/h11-12,15,17,19H,4-10,13-14H2,1-3H3/t17-,19+/m1/s1
InChIKeyUACUJWAFFYSYFJ-MJGOQNOKSA-N
XLogP3.35
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,11R)-2-(2,4-dimethoxybenzoyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-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

(2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 55440342
2-(6-methoxypyridine-3-carbonyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611676
[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 155873161
[2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 80659839
[2-(aminomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone;hydrochloride
CID 119467572
(4-chloropiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 55183156
cyclohexyl-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807026
(2,4-dimethoxyphenyl)-[(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 125130310
1-(2-fluoro-4-methoxybenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195180
(4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 80661673
(2,4-dimethoxyphenyl)-[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 97254793
(2,4-dimethoxyphenyl)-[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 97254792

Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-(2,4-dimethoxybenzoyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-2-(2,4-dimethoxybenzoyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199365) is (1S,11R)-2-(2,4-dimethoxybenzoyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-2-(2,4-dimethoxybenzoyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-2-(2,4-dimethoxybenzoyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one is COc1ccc(C(=O)N2CCCCCCN(C)C(=O)[C@@H]3CCC[C@@H]32)c(OC)c1.
What is the InChIKey of (1S,11R)-2-(2,4-dimethoxybenzoyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is UACUJWAFFYSYFJ-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-23-13-6-4-5-7-14-24(19-10-8-9-17(19)21(23)25)22(26)18-12-11-16(27-2)15-20(18)28-3/h11-12,15,17,19H,4-10,13-14H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of (1S,11R)-2-(2,4-dimethoxybenzoyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-2-(2,4-dimethoxybenzoyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 388.51 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-(2,4-dimethoxybenzoyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).