(1S,9S)-N-[(Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C23H22N4O4 — CID 6569103

IUPAC(1S,9S)-N-[(Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
SMILESCOc1ccc(/C=C(/C#N)C(=O)NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1
InChIInChI=1S/C23H22N4O4/c1-31-19-7-5-15(6-8-19)9-17(11-24)22(29)25-23(30)26-12-16-10-18(14-26)20-3-2-4-21(28)27(20)13-16/h2-9,16,18H,10,12-14H2,1H3,(H,25,29,30)/b17-9-/t16-,18+/m1/s1
InChIKeyGSLQWEJSVRTABJ-FZGFUZEQSA-N
MW418.45 g/mol
LogP2.12
Rot. Bonds3

About (1S,9S)-N-[(Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(1S,9S)-N-[(Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 6569103) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is (1S,9S)-N-[(Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1S,9S)-N-[(Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
PubChem CID6569103
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name(1S,9S)-N-[(Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
SMILESCOc1ccc(/C=C(/C#N)C(=O)NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1
InChIInChI=1S/C23H22N4O4/c1-31-19-7-5-15(6-8-19)9-17(11-24)22(29)25-23(30)26-12-16-10-18(14-26)20-3-2-4-21(28)27(20)13-16/h2-9,16,18H,10,12-14H2,1H3,(H,25,29,30)/b17-9-/t16-,18+/m1/s1
InChIKeyGSLQWEJSVRTABJ-FZGFUZEQSA-N
XLogP2.12
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1S,9R)-N-(2-cyano-3-phenylprop-2-enoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163069230
(1S)-N-(2-cyano-3-phenylprop-2-enoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 171156959
(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
(1R,9R)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40542666
(1S,9R)-N-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 1489701
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
(1R,9R)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 6545115
(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
(2R)-2-(4-methoxyphenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetonitrile
CID 98135367
4-methyl-N-[(Z)-1-(4-methylphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide
CID 6391280
11-[3-(5-methoxyindol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163076978
methyl 5-oxo-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentanoate
CID 5047312

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-N-[(Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The IUPAC name of (1S,9S)-N-[(Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 6569103) is (1S,9S)-N-[(Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-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-[(Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The canonical SMILES for (1S,9S)-N-[(Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is COc1ccc(/C=C(/C#N)C(=O)NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1.
What is the InChIKey of (1S,9S)-N-[(Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The InChIKey is GSLQWEJSVRTABJ-FZGFUZEQSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-31-19-7-5-15(6-8-19)9-17(11-24)22(29)25-23(30)26-12-16-10-18(14-26)20-3-2-4-21(28)27(20)13-16/h2-9,16,18H,10,12-14H2,1H3,(H,25,29,30)/b17-9-/t16-,18+/m1/s1.
What are the key properties of (1S,9S)-N-[(Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
(1S,9S)-N-[(Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 418.45 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-N-[(Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 6569103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).