[3-[(Z)-2-[(2-methylbenzoyl)amino]-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-enyl]phenyl] acetate

C30H29N3O5 — CID 92694954

IUPAC[3-[(Z)-2-[(2-methylbenzoyl)amino]-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(/C=C(\NC(=O)c2ccccc2C)C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1
InChIInChI=1S/C30H29N3O5/c1-19-7-3-4-10-25(19)29(36)31-26(15-21-8-5-9-24(14-21)38-20(2)34)30(37)32-16-22-13-23(18-32)27-11-6-12-28(35)33(27)17-22/h3-12,14-15,22-23H,13,16-18H2,1-2H3,(H,31,36)/b26-15-/t22-,23+/m1/s1
InChIKeyNQRVVEHXSUSJJN-VAAFBKRLSA-N
MW511.58 g/mol
LogP3.50
Rot. Bonds5

About [3-[(Z)-2-[(2-methylbenzoyl)amino]-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-enyl]phenyl] acetate

[3-[(Z)-2-[(2-methylbenzoyl)amino]-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-enyl]phenyl] acetate (PubChem CID 92694954) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is [3-[(Z)-2-[(2-methylbenzoyl)amino]-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(Z)-2-[(2-methylbenzoyl)amino]-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-enyl]phenyl] acetate
PubChem CID92694954
Molecular FormulaC30H29N3O5
Molecular Weight511.58 g/mol
Exact Mass511.21
IUPAC Name[3-[(Z)-2-[(2-methylbenzoyl)amino]-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(/C=C(\NC(=O)c2ccccc2C)C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1
InChIInChI=1S/C30H29N3O5/c1-19-7-3-4-10-25(19)29(36)31-26(15-21-8-5-9-24(14-21)38-20(2)34)30(37)32-16-22-13-23(18-32)27-11-6-12-28(35)33(27)17-22/h3-12,14-15,22-23H,13,16-18H2,1-2H3,(H,31,36)/b26-15-/t22-,23+/m1/s1
InChIKeyNQRVVEHXSUSJJN-VAAFBKRLSA-N
XLogP3.50
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[(Z)-2-[(2-methylbenzoyl)amino]-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-enyl]phenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-2-[(2-methylbenzoyl)amino]-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-enyl]phenyl] acetate?
The IUPAC name of [3-[(Z)-2-[(2-methylbenzoyl)amino]-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-enyl]phenyl] acetate (CID 92694954) is [3-[(Z)-2-[(2-methylbenzoyl)amino]-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-enyl]phenyl] acetate.
What is the SMILES notation for [3-[(Z)-2-[(2-methylbenzoyl)amino]-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-enyl]phenyl] acetate?
The canonical SMILES for [3-[(Z)-2-[(2-methylbenzoyl)amino]-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-enyl]phenyl] acetate is CC(=O)Oc1cccc(/C=C(\NC(=O)c2ccccc2C)C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1.
What is the InChIKey of [3-[(Z)-2-[(2-methylbenzoyl)amino]-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-enyl]phenyl] acetate?
The InChIKey is NQRVVEHXSUSJJN-VAAFBKRLSA-N. The full InChI is InChI=1S/C30H29N3O5/c1-19-7-3-4-10-25(19)29(36)31-26(15-21-8-5-9-24(14-21)38-20(2)34)30(37)32-16-22-13-23(18-32)27-11-6-12-28(35)33(27)17-22/h3-12,14-15,22-23H,13,16-18H2,1-2H3,(H,31,36)/b26-15-/t22-,23+/m1/s1.
What are the key properties of [3-[(Z)-2-[(2-methylbenzoyl)amino]-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-enyl]phenyl] acetate?
[3-[(Z)-2-[(2-methylbenzoyl)amino]-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-enyl]phenyl] acetate has a molecular weight of 511.58 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-2-[(2-methylbenzoyl)amino]-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-enyl]phenyl] acetate is sourced from PubChem (CID 92694954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).