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

C30H31N5O5 — CID 59095944

IUPAC2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
SMILESCCOc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIInChI=1S/C30H31N5O5/c1-5-40-24-11-10-22(21-8-6-18(15-23(21)29(38)39)27(36)33-16-30(2,3)4)25(35-24)28(37)34-19-7-9-20-17(14-19)12-13-32-26(20)31/h6-15H,5,16H2,1-4H3,(H2,31,32)(H,33,36)(H,34,37)(H,38,39)
InChIKeyDVQBLDBVWMOMBH-UHFFFAOYSA-N
MW541.61 g/mol
LogP5.00
Rot. Bonds8

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

2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid (PubChem CID 59095944) has the molecular formula C30H31N5O5 and a molecular weight of 541.61 g/mol. Its IUPAC name is 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
PubChem CID59095944
Molecular FormulaC30H31N5O5
Molecular Weight541.61 g/mol
Exact Mass541.23
IUPAC Name2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
SMILESCCOc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIInChI=1S/C30H31N5O5/c1-5-40-24-11-10-22(21-8-6-18(15-23(21)29(38)39)27(36)33-16-30(2,3)4)25(35-24)28(37)34-19-7-9-20-17(14-19)12-13-32-26(20)31/h6-15H,5,16H2,1-4H3,(H2,31,32)(H,33,36)(H,34,37)(H,38,39)
InChIKeyDVQBLDBVWMOMBH-UHFFFAOYSA-N
XLogP5.00
TPSA156.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.61
LogP ≤ 55.00
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-ethoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid?
The IUPAC name of 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid (CID 59095944) is 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid is CCOc1ccc(-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-ethoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid?
The InChIKey is DVQBLDBVWMOMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5/c1-5-40-24-11-10-22(21-8-6-18(15-23(21)29(38)39)27(36)33-16-30(2,3)4)25(35-24)28(37)34-19-7-9-20-17(14-19)12-13-32-26(20)31/h6-15H,5,16H2,1-4H3,(H2,31,32)(H,33,36)(H,34,37)(H,38,39).
What are the key properties of 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid?
2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid has a molecular weight of 541.61 g/mol, XLogP of 5.00, 8 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-ethoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 59095944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).