2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-ethenyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid

C30H29N5O4 — CID 59095829

IUPAC2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-ethenyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
SMILESC=Cc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIInChI=1S/C30H29N5O4/c1-5-19-7-11-23(22-9-6-18(15-24(22)29(38)39)27(36)33-16-30(2,3)4)25(34-19)28(37)35-20-8-10-21-17(14-20)12-13-32-26(21)31/h5-15H,1,16H2,2-4H3,(H2,31,32)(H,33,36)(H,35,37)(H,38,39)
InChIKeyRDEWVVNVZDTDJG-UHFFFAOYSA-N
MW523.59 g/mol
LogP5.25
Rot. Bonds7

About 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-ethenyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid

2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-ethenyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid (PubChem CID 59095829) has the molecular formula C30H29N5O4 and a molecular weight of 523.59 g/mol. Its IUPAC name is 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-ethenyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-ethenyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
PubChem CID59095829
Molecular FormulaC30H29N5O4
Molecular Weight523.59 g/mol
Exact Mass523.22
IUPAC Name2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-ethenyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
SMILESC=Cc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIInChI=1S/C30H29N5O4/c1-5-19-7-11-23(22-9-6-18(15-24(22)29(38)39)27(36)33-16-30(2,3)4)25(34-19)28(37)35-20-8-10-21-17(14-20)12-13-32-26(21)31/h5-15H,1,16H2,2-4H3,(H2,31,32)(H,33,36)(H,35,37)(H,38,39)
InChIKeyRDEWVVNVZDTDJG-UHFFFAOYSA-N
XLogP5.25
TPSA147.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-ethenyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-ethenyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid?
The IUPAC name of 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-ethenyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid (CID 59095829) is 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-ethenyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-ethenyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-ethenyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid is C=Cc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1.
What is the InChIKey of 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-ethenyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid?
The InChIKey is RDEWVVNVZDTDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4/c1-5-19-7-11-23(22-9-6-18(15-24(22)29(38)39)27(36)33-16-30(2,3)4)25(34-19)28(37)35-20-8-10-21-17(14-20)12-13-32-26(21)31/h5-15H,1,16H2,2-4H3,(H2,31,32)(H,33,36)(H,35,37)(H,38,39).
What are the key properties of 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-ethenyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid?
2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-ethenyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid has a molecular weight of 523.59 g/mol, XLogP of 5.25, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-ethenyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 59095829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).