(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

C26H31N3O5 — CID 129490742

IUPAC(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
SMILESCOc1ccc(CCN2C[C@H](C(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)CC2=O)cc1OC
InChIInChI=1S/C26H31N3O5/c1-33-22-7-6-17(11-23(22)34-2)8-9-27-16-20(12-25(27)31)26(32)28-13-18-10-19(15-28)21-4-3-5-24(30)29(21)14-18/h3-7,11,18-20H,8-10,12-16H2,1-2H3/t18-,19+,20-/m1/s1
InChIKeyJNNIZPTXKNLLRW-HSALFYBXSA-N
MW465.55 g/mol
LogP1.90
Rot. Bonds6

About (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

(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 (PubChem CID 129490742) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129490742
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name(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
SMILESCOc1ccc(CCN2C[C@H](C(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)CC2=O)cc1OC
InChIInChI=1S/C26H31N3O5/c1-33-22-7-6-17(11-23(22)34-2)8-9-27-16-20(12-25(27)31)26(32)28-13-18-10-19(15-28)21-4-3-5-24(30)29(21)14-18/h3-7,11,18-20H,8-10,12-16H2,1-2H3/t18-,19+,20-/m1/s1
InChIKeyJNNIZPTXKNLLRW-HSALFYBXSA-N
XLogP1.90
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 42235431
11-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 102564999
4-(4-aminopiperidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 119376087
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
4-(4-benzoylpiperazine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 47004546
4-(3-aminopiperidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 119380855
(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
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-methoxypyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 108754221
(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
(4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidin-2-one
CID 41203116

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CCN2C[C@H](C(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)CC2=O)cc1OC.
What is the InChIKey of (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?
The InChIKey is JNNIZPTXKNLLRW-HSALFYBXSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-33-22-7-6-17(11-23(22)34-2)8-9-27-16-20(12-25(27)31)26(32)28-13-18-10-19(15-28)21-4-3-5-24(30)29(21)14-18/h3-7,11,18-20H,8-10,12-16H2,1-2H3/t18-,19+,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 465.55 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129490742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).