(1R,9S)-11-[(2R,3S)-1-methyl-5-oxo-2-(2,3,4-trimethoxyphenyl)pyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C26H31N3O6 — CID 124939199

IUPAC(1R,9S)-11-[(2R,3S)-1-methyl-5-oxo-2-(2,3,4-trimethoxyphenyl)pyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc([C@H]2[C@@H](C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CC(=O)N2C)c(OC)c1OC
InChIInChI=1S/C26H31N3O6/c1-27-22(31)11-18(23(27)17-8-9-20(33-2)25(35-4)24(17)34-3)26(32)28-12-15-10-16(14-28)19-6-5-7-21(30)29(19)13-15/h5-9,15-16,18,23H,10-14H2,1-4H3/t15-,16+,18-,23-/m0/s1
InChIKeyKFYGSWIZNNAVCV-FIEAQMJYSA-N
MW481.55 g/mol
LogP2.04
Rot. Bonds5

About (1R,9S)-11-[(2R,3S)-1-methyl-5-oxo-2-(2,3,4-trimethoxyphenyl)pyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[(2R,3S)-1-methyl-5-oxo-2-(2,3,4-trimethoxyphenyl)pyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 124939199) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is (1R,9S)-11-[(2R,3S)-1-methyl-5-oxo-2-(2,3,4-trimethoxyphenyl)pyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-[(2R,3S)-1-methyl-5-oxo-2-(2,3,4-trimethoxyphenyl)pyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID124939199
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Name(1R,9S)-11-[(2R,3S)-1-methyl-5-oxo-2-(2,3,4-trimethoxyphenyl)pyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc([C@H]2[C@@H](C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CC(=O)N2C)c(OC)c1OC
InChIInChI=1S/C26H31N3O6/c1-27-22(31)11-18(23(27)17-8-9-20(33-2)25(35-4)24(17)34-3)26(32)28-12-15-10-16(14-28)19-6-5-7-21(30)29(19)13-15/h5-9,15-16,18,23H,10-14H2,1-4H3/t15-,16+,18-,23-/m0/s1
InChIKeyKFYGSWIZNNAVCV-FIEAQMJYSA-N
XLogP2.04
TPSA90.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,9S)-11-[(2R,3S)-1-methyl-5-oxo-2-(2,3,4-trimethoxyphenyl)pyrrolidine-3-carbonyl]-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)-11-(3,4,5-trimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40817459
(1S,9R)-11-[(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 129490742
(1R,9S)-11-(4,7-dimethoxy-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982860
(1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 42235431
(1R,9S)-11-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99981395
ethyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 162954329
(1R,9R)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 6545115
(1S,6R)-6-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 98470249
(1R,6S)-6-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 98114626
(1S,6R)-6-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 97038425
(1R,9S)-11-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99997638
(1S,9R)-11-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 51894463

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[(2R,3S)-1-methyl-5-oxo-2-(2,3,4-trimethoxyphenyl)pyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-[(2R,3S)-1-methyl-5-oxo-2-(2,3,4-trimethoxyphenyl)pyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 124939199) is (1R,9S)-11-[(2R,3S)-1-methyl-5-oxo-2-(2,3,4-trimethoxyphenyl)pyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-[(2R,3S)-1-methyl-5-oxo-2-(2,3,4-trimethoxyphenyl)pyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-[(2R,3S)-1-methyl-5-oxo-2-(2,3,4-trimethoxyphenyl)pyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc([C@H]2[C@@H](C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CC(=O)N2C)c(OC)c1OC.
What is the InChIKey of (1R,9S)-11-[(2R,3S)-1-methyl-5-oxo-2-(2,3,4-trimethoxyphenyl)pyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is KFYGSWIZNNAVCV-FIEAQMJYSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-27-22(31)11-18(23(27)17-8-9-20(33-2)25(35-4)24(17)34-3)26(32)28-12-15-10-16(14-28)19-6-5-7-21(30)29(19)13-15/h5-9,15-16,18,23H,10-14H2,1-4H3/t15-,16+,18-,23-/m0/s1.
What are the key properties of (1R,9S)-11-[(2R,3S)-1-methyl-5-oxo-2-(2,3,4-trimethoxyphenyl)pyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-[(2R,3S)-1-methyl-5-oxo-2-(2,3,4-trimethoxyphenyl)pyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 481.55 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[(2R,3S)-1-methyl-5-oxo-2-(2,3,4-trimethoxyphenyl)pyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 124939199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).