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

C29H29N5O5 — CID 59095888

IUPAC2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIInChI=1S/C29H29N5O5/c1-29(2,3)15-32-26(35)17-5-7-20(22(14-17)28(37)38)21-9-10-23(39-4)34-24(21)27(36)33-18-6-8-19-16(13-18)11-12-31-25(19)30/h5-14H,15H2,1-4H3,(H2,30,31)(H,32,35)(H,33,36)(H,37,38)
InChIKeyUVNHLBMANWDQRC-UHFFFAOYSA-N
MW527.58 g/mol
LogP4.61
Rot. Bonds7

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

2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid (PubChem CID 59095888) has the molecular formula C29H29N5O5 and a molecular weight of 527.58 g/mol. Its IUPAC name is 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
PubChem CID59095888
Molecular FormulaC29H29N5O5
Molecular Weight527.58 g/mol
Exact Mass527.22
IUPAC Name2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIInChI=1S/C29H29N5O5/c1-29(2,3)15-32-26(35)17-5-7-20(22(14-17)28(37)38)21-9-10-23(39-4)34-24(21)27(36)33-18-6-8-19-16(13-18)11-12-31-25(19)30/h5-14H,15H2,1-4H3,(H2,30,31)(H,32,35)(H,33,36)(H,37,38)
InChIKeyUVNHLBMANWDQRC-UHFFFAOYSA-N
XLogP4.61
TPSA156.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-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-methoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid?
The IUPAC name of 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid (CID 59095888) is 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid is COc1ccc(-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-methoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid?
The InChIKey is UVNHLBMANWDQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5/c1-29(2,3)15-32-26(35)17-5-7-20(22(14-17)28(37)38)21-9-10-23(39-4)34-24(21)27(36)33-18-6-8-19-16(13-18)11-12-31-25(19)30/h5-14H,15H2,1-4H3,(H2,30,31)(H,32,35)(H,33,36)(H,37,38).
What are the key properties of 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid?
2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid has a molecular weight of 527.58 g/mol, XLogP of 4.61, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 59095888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).