15-[2-(2-methoxyphenyl)prop-2-enoyl]-10-(2-methylphenyl)-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8-triene-2-carboxylic acid

C32H31NO4 — CID 67590739

IUPAC15-[2-(2-methoxyphenyl)prop-2-enoyl]-10-(2-methylphenyl)-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8-triene-2-carboxylic acid
SMILESC=C(C(=O)N1C2CCC1C1(C(=O)O)Cc3ccccc3C(c3ccccc3C)C21)c1ccccc1OC
InChIInChI=1S/C32H31NO4/c1-19-10-4-6-12-22(19)28-24-14-7-5-11-21(24)18-32(31(35)36)27-17-16-25(29(28)32)33(27)30(34)20(2)23-13-8-9-15-26(23)37-3/h4-15,25,27-29H,2,16-18H2,1,3H3,(H,35,36)
InChIKeyZMAFXWCSDZLYNX-UHFFFAOYSA-N
MW493.60 g/mol
LogP5.47
Rot. Bonds5

About 15-[2-(2-methoxyphenyl)prop-2-enoyl]-10-(2-methylphenyl)-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8-triene-2-carboxylic acid

15-[2-(2-methoxyphenyl)prop-2-enoyl]-10-(2-methylphenyl)-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8-triene-2-carboxylic acid (PubChem CID 67590739) has the molecular formula C32H31NO4 and a molecular weight of 493.60 g/mol. Its IUPAC name is 15-[2-(2-methoxyphenyl)prop-2-enoyl]-10-(2-methylphenyl)-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8-triene-2-carboxylic acid.

Molecular Properties

Compound Name15-[2-(2-methoxyphenyl)prop-2-enoyl]-10-(2-methylphenyl)-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8-triene-2-carboxylic acid
PubChem CID67590739
Molecular FormulaC32H31NO4
Molecular Weight493.60 g/mol
Exact Mass493.23
IUPAC Name15-[2-(2-methoxyphenyl)prop-2-enoyl]-10-(2-methylphenyl)-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8-triene-2-carboxylic acid
SMILESC=C(C(=O)N1C2CCC1C1(C(=O)O)Cc3ccccc3C(c3ccccc3C)C21)c1ccccc1OC
InChIInChI=1S/C32H31NO4/c1-19-10-4-6-12-22(19)28-24-14-7-5-11-21(24)18-32(31(35)36)27-17-16-25(29(28)32)33(27)30(34)20(2)23-13-8-9-15-26(23)37-3/h4-15,25,27-29H,2,16-18H2,1,3H3,(H,35,36)
InChIKeyZMAFXWCSDZLYNX-UHFFFAOYSA-N
XLogP5.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 15-[2-(2-methoxyphenyl)prop-2-enoyl]-10-(2-methylphenyl)-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8-triene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[2-(2-methoxyphenyl)prop-2-enoyl]-10-(2-methylphenyl)-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8-triene-2-carboxylic acid?
The IUPAC name of 15-[2-(2-methoxyphenyl)prop-2-enoyl]-10-(2-methylphenyl)-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8-triene-2-carboxylic acid (CID 67590739) is 15-[2-(2-methoxyphenyl)prop-2-enoyl]-10-(2-methylphenyl)-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8-triene-2-carboxylic acid.
What is the SMILES notation for 15-[2-(2-methoxyphenyl)prop-2-enoyl]-10-(2-methylphenyl)-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8-triene-2-carboxylic acid?
The canonical SMILES for 15-[2-(2-methoxyphenyl)prop-2-enoyl]-10-(2-methylphenyl)-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8-triene-2-carboxylic acid is C=C(C(=O)N1C2CCC1C1(C(=O)O)Cc3ccccc3C(c3ccccc3C)C21)c1ccccc1OC.
What is the InChIKey of 15-[2-(2-methoxyphenyl)prop-2-enoyl]-10-(2-methylphenyl)-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8-triene-2-carboxylic acid?
The InChIKey is ZMAFXWCSDZLYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO4/c1-19-10-4-6-12-22(19)28-24-14-7-5-11-21(24)18-32(31(35)36)27-17-16-25(29(28)32)33(27)30(34)20(2)23-13-8-9-15-26(23)37-3/h4-15,25,27-29H,2,16-18H2,1,3H3,(H,35,36).
What are the key properties of 15-[2-(2-methoxyphenyl)prop-2-enoyl]-10-(2-methylphenyl)-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8-triene-2-carboxylic acid?
15-[2-(2-methoxyphenyl)prop-2-enoyl]-10-(2-methylphenyl)-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8-triene-2-carboxylic acid has a molecular weight of 493.60 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[2-(2-methoxyphenyl)prop-2-enoyl]-10-(2-methylphenyl)-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8-triene-2-carboxylic acid is sourced from PubChem (CID 67590739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).