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

C30H32N6O4 — CID 59095906

IUPAC2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-(dimethylamino)-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
SMILESCN(C)c1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIInChI=1S/C30H32N6O4/c1-30(2,3)16-33-27(37)18-6-8-21(23(15-18)29(39)40)22-10-11-24(36(4)5)35-25(22)28(38)34-19-7-9-20-17(14-19)12-13-32-26(20)31/h6-15H,16H2,1-5H3,(H2,31,32)(H,33,37)(H,34,38)(H,39,40)
InChIKeyYWIXUJBYTOCIRC-UHFFFAOYSA-N
MW540.62 g/mol
LogP4.67
Rot. Bonds7

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

2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-(dimethylamino)-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid (PubChem CID 59095906) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-(dimethylamino)-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-(dimethylamino)-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
PubChem CID59095906
Molecular FormulaC30H32N6O4
Molecular Weight540.62 g/mol
Exact Mass540.25
IUPAC Name2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-(dimethylamino)-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
SMILESCN(C)c1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIInChI=1S/C30H32N6O4/c1-30(2,3)16-33-27(37)18-6-8-21(23(15-18)29(39)40)22-10-11-24(36(4)5)35-25(22)28(38)34-19-7-9-20-17(14-19)12-13-32-26(20)31/h6-15H,16H2,1-5H3,(H2,31,32)(H,33,37)(H,34,38)(H,39,40)
InChIKeyYWIXUJBYTOCIRC-UHFFFAOYSA-N
XLogP4.67
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-(dimethylamino)-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid?
The IUPAC name of 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-(dimethylamino)-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid (CID 59095906) is 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-(dimethylamino)-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-(dimethylamino)-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-(dimethylamino)-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid is CN(C)c1ccc(-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-(dimethylamino)-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid?
The InChIKey is YWIXUJBYTOCIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-30(2,3)16-33-27(37)18-6-8-21(23(15-18)29(39)40)22-10-11-24(36(4)5)35-25(22)28(38)34-19-7-9-20-17(14-19)12-13-32-26(20)31/h6-15H,16H2,1-5H3,(H2,31,32)(H,33,37)(H,34,38)(H,39,40).
What are the key properties of 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-(dimethylamino)-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid?
2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-(dimethylamino)-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid has a molecular weight of 540.62 g/mol, XLogP of 4.67, 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-(dimethylamino)-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 59095906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).