(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

C23H25N3O4 — CID 99981395

IUPAC(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
SMILESCOc1ccc(N2C[C@@H](C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CC2=O)cc1
InChIInChI=1S/C23H25N3O4/c1-30-19-7-5-18(6-8-19)25-14-17(10-22(25)28)23(29)24-11-15-9-16(13-24)20-3-2-4-21(27)26(20)12-15/h2-8,15-17H,9-14H2,1H3/t15-,16+,17-/m0/s1
InChIKeyVTZJVZLSARVTMS-BBWFWOEESA-N
MW407.47 g/mol
LogP1.86
Rot. Bonds3

About (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

(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 (PubChem CID 99981395) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99981395
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name(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
SMILESCOc1ccc(N2C[C@@H](C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CC2=O)cc1
InChIInChI=1S/C23H25N3O4/c1-30-19-7-5-18(6-8-19)25-14-17(10-22(25)28)23(29)24-11-15-9-16(13-24)20-3-2-4-21(27)26(20)12-15/h2-8,15-17H,9-14H2,1H3/t15-,16+,17-/m0/s1
InChIKeyVTZJVZLSARVTMS-BBWFWOEESA-N
XLogP1.86
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(1S,9S)-N-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 7533352
(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-[(3R)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982519
(1S,9R)-N-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 1489701
(1R,9S)-11-(piperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 132760919
11-[3-(5-methoxyindol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163076978
(1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 42235431
1-(4-methoxyphenyl)-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 42650428
(4S)-1-(4-methoxyphenyl)-4-[4-(3-methylbut-2-enoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 29134485
N-[(4-methoxyphenyl)methyl]-4-oxo-4-[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide
CID 131664993

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(N2C[C@@H](C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CC2=O)cc1.
What is the InChIKey of (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?
The InChIKey is VTZJVZLSARVTMS-BBWFWOEESA-N. The full InChI is InChI=1S/C23H25N3O4/c1-30-19-7-5-18(6-8-19)25-14-17(10-22(25)28)23(29)24-11-15-9-16(13-24)20-3-2-4-21(27)26(20)12-15/h2-8,15-17H,9-14H2,1H3/t15-,16+,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 407.47 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99981395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).