10-[(4-methoxyphenyl)methyl]-2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid

C31H36N2O5 — CID 155994018

IUPAC10-[(4-methoxyphenyl)methyl]-2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
SMILESCOc1ccc(CN2CCCCCCCN(C(=O)COc3ccccc3)c3ccc(C(=O)O)cc3C2)cc1
InChIInChI=1S/C31H36N2O5/c1-37-27-15-12-24(13-16-27)21-32-18-8-3-2-4-9-19-33(30(34)23-38-28-10-6-5-7-11-28)29-17-14-25(31(35)36)20-26(29)22-32/h5-7,10-17,20H,2-4,8-9,18-19,21-23H2,1H3,(H,35,36)
InChIKeySHXAYLGMUVAQHP-UHFFFAOYSA-N
MW516.64 g/mol
LogP5.77
Rot. Bonds7

About 10-[(4-methoxyphenyl)methyl]-2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid

10-[(4-methoxyphenyl)methyl]-2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid (PubChem CID 155994018) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is 10-[(4-methoxyphenyl)methyl]-2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid.

Molecular Properties

Compound Name10-[(4-methoxyphenyl)methyl]-2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
PubChem CID155994018
Molecular FormulaC31H36N2O5
Molecular Weight516.64 g/mol
Exact Mass516.26
IUPAC Name10-[(4-methoxyphenyl)methyl]-2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
SMILESCOc1ccc(CN2CCCCCCCN(C(=O)COc3ccccc3)c3ccc(C(=O)O)cc3C2)cc1
InChIInChI=1S/C31H36N2O5/c1-37-27-15-12-24(13-16-27)21-32-18-8-3-2-4-9-19-33(30(34)23-38-28-10-6-5-7-11-28)29-17-14-25(31(35)36)20-26(29)22-32/h5-7,10-17,20H,2-4,8-9,18-19,21-23H2,1H3,(H,35,36)
InChIKeySHXAYLGMUVAQHP-UHFFFAOYSA-N
XLogP5.77
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-[(4-methoxyphenyl)methyl]-2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methoxyphenyl)-[9-[(4-methoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone
CID 110065030
1-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-phenoxyethanone
CID 110749866
10-[(4-ethylphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
CID 133078438
2-methoxy-1-[10-[(4-propoxyphenyl)methyl]-14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
CID 110062998
1-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 55916431
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(7-methoxynaphthalen-2-yl)oxyethanone
CID 7652736
1-[9-[(4-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133067882
2-acetyl-N-(4-methoxyphenyl)sulfonyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155992309
3-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]benzonitrile
CID 51286920
[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-phenoxypropanoate
CID 36502951
10-[(3-methylphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
CID 133078410
[9-[(3,4-dimethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone
CID 133068036

Frequently Asked Questions

What is the IUPAC name of 10-[(4-methoxyphenyl)methyl]-2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid?
The IUPAC name of 10-[(4-methoxyphenyl)methyl]-2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid (CID 155994018) is 10-[(4-methoxyphenyl)methyl]-2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid.
What is the SMILES notation for 10-[(4-methoxyphenyl)methyl]-2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid?
The canonical SMILES for 10-[(4-methoxyphenyl)methyl]-2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid is COc1ccc(CN2CCCCCCCN(C(=O)COc3ccccc3)c3ccc(C(=O)O)cc3C2)cc1.
What is the InChIKey of 10-[(4-methoxyphenyl)methyl]-2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid?
The InChIKey is SHXAYLGMUVAQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O5/c1-37-27-15-12-24(13-16-27)21-32-18-8-3-2-4-9-19-33(30(34)23-38-28-10-6-5-7-11-28)29-17-14-25(31(35)36)20-26(29)22-32/h5-7,10-17,20H,2-4,8-9,18-19,21-23H2,1H3,(H,35,36).
What are the key properties of 10-[(4-methoxyphenyl)methyl]-2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid?
10-[(4-methoxyphenyl)methyl]-2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid has a molecular weight of 516.64 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-methoxyphenyl)methyl]-2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid is sourced from PubChem (CID 155994018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).