1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethyl)-4-(methylamino)imidazo[4,5-c]quinoline-7-carboxylic acid

C23H25N5O3 — CID 170766178

IUPAC1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethyl)-4-(methylamino)imidazo[4,5-c]quinoline-7-carboxylic acid
SMILESCNc1nc2cc(C(=O)O)ccc2c2c1nc(CCOC)n2Cc1ccc(CN)cc1
InChIInChI=1S/C23H25N5O3/c1-25-22-20-21(17-8-7-16(23(29)30)11-18(17)26-22)28(19(27-20)9-10-31-2)13-15-5-3-14(12-24)4-6-15/h3-8,11H,9-10,12-13,24H2,1-2H3,(H,25,26)(H,29,30)
InChIKeyZYOCREUQCVWKMI-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.02
Rot. Bonds8

About 1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethyl)-4-(methylamino)imidazo[4,5-c]quinoline-7-carboxylic acid

1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethyl)-4-(methylamino)imidazo[4,5-c]quinoline-7-carboxylic acid (PubChem CID 170766178) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethyl)-4-(methylamino)imidazo[4,5-c]quinoline-7-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethyl)-4-(methylamino)imidazo[4,5-c]quinoline-7-carboxylic acid
PubChem CID170766178
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethyl)-4-(methylamino)imidazo[4,5-c]quinoline-7-carboxylic acid
SMILESCNc1nc2cc(C(=O)O)ccc2c2c1nc(CCOC)n2Cc1ccc(CN)cc1
InChIInChI=1S/C23H25N5O3/c1-25-22-20-21(17-8-7-16(23(29)30)11-18(17)26-22)28(19(27-20)9-10-31-2)13-15-5-3-14(12-24)4-6-15/h3-8,11H,9-10,12-13,24H2,1-2H3,(H,25,26)(H,29,30)
InChIKeyZYOCREUQCVWKMI-UHFFFAOYSA-N
XLogP3.02
TPSA115.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethyl)-4-(methylamino)imidazo[4,5-c]quinoline-7-carboxylic acid?
The IUPAC name of 1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethyl)-4-(methylamino)imidazo[4,5-c]quinoline-7-carboxylic acid (CID 170766178) is 1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethyl)-4-(methylamino)imidazo[4,5-c]quinoline-7-carboxylic acid.
What is the SMILES notation for 1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethyl)-4-(methylamino)imidazo[4,5-c]quinoline-7-carboxylic acid?
The canonical SMILES for 1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethyl)-4-(methylamino)imidazo[4,5-c]quinoline-7-carboxylic acid is CNc1nc2cc(C(=O)O)ccc2c2c1nc(CCOC)n2Cc1ccc(CN)cc1.
What is the InChIKey of 1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethyl)-4-(methylamino)imidazo[4,5-c]quinoline-7-carboxylic acid?
The InChIKey is ZYOCREUQCVWKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-25-22-20-21(17-8-7-16(23(29)30)11-18(17)26-22)28(19(27-20)9-10-31-2)13-15-5-3-14(12-24)4-6-15/h3-8,11H,9-10,12-13,24H2,1-2H3,(H,25,26)(H,29,30).
What are the key properties of 1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethyl)-4-(methylamino)imidazo[4,5-c]quinoline-7-carboxylic acid?
1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethyl)-4-(methylamino)imidazo[4,5-c]quinoline-7-carboxylic acid has a molecular weight of 419.49 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethyl)-4-(methylamino)imidazo[4,5-c]quinoline-7-carboxylic acid is sourced from PubChem (CID 170766178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).