(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

C23H26N4O4 — CID 7533352

IUPAC(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
SMILESCOc1ccc(N2C[C@@H](NC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)CC2=O)cc1
InChIInChI=1S/C23H26N4O4/c1-31-19-7-5-18(6-8-19)26-14-17(10-22(26)29)24-23(30)25-11-15-9-16(13-25)20-3-2-4-21(28)27(20)12-15/h2-8,15-17H,9-14H2,1H3,(H,24,30)/t15-,16+,17+/m1/s1
InChIKeyQBRGMLSUWVGJEJ-IKGGRYGDSA-N
MW422.49 g/mol
LogP1.79
Rot. Bonds3

About (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

(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 (PubChem CID 7533352) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7533352
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name(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
SMILESCOc1ccc(N2C[C@@H](NC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)CC2=O)cc1
InChIInChI=1S/C23H26N4O4/c1-31-19-7-5-18(6-8-19)26-14-17(10-22(26)29)24-23(30)25-11-15-9-16(13-25)20-3-2-4-21(28)27(20)12-15/h2-8,15-17H,9-14H2,1H3,(H,24,30)/t15-,16+,17+/m1/s1
InChIKeyQBRGMLSUWVGJEJ-IKGGRYGDSA-N
XLogP1.79
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
(3R,5R)-N-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3,5-dimethylpiperidine-1-carboxamide
CID 7244149
(1R)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 154809041
N-(2,5-dimethoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 3834687
(3R)-N-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-methylpiperidine-1-carboxamide
CID 7544881
(1R,9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163034267
4-(4-methoxyphenyl)-N-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 7163162
(1S,9R)-N-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 1489701
methyl (2S)-3-methyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]butanoate
CID 171153007
4-(4-methoxyphenyl)-N-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]piperazine-1-carboxamide
CID 7490013
(1R,9R)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 6545115
N-(1,1-dioxothiolan-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 3407902

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(N2C[C@@H](NC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)CC2=O)cc1.
What is the InChIKey of (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?
The InChIKey is QBRGMLSUWVGJEJ-IKGGRYGDSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-31-19-7-5-18(6-8-19)26-14-17(10-22(26)29)24-23(30)25-11-15-9-16(13-25)20-3-2-4-21(28)27(20)12-15/h2-8,15-17H,9-14H2,1H3,(H,24,30)/t15-,16+,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 422.49 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7533352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).