1-cyclopropyl-3-[[4-(4-hydroxybutyl)-8-methylisoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-2-one

C24H26N4O2 — CID 126545045

IUPAC1-cyclopropyl-3-[[4-(4-hydroxybutyl)-8-methylisoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-2-one
SMILESCc1cccc2c(CCCCO)c(Cn3c(=O)n(C4CC4)c4ccncc43)ncc12
InChIInChI=1S/C24H26N4O2/c1-16-5-4-7-18-19(6-2-3-12-29)21(26-13-20(16)18)15-27-23-14-25-11-10-22(23)28(24(27)30)17-8-9-17/h4-5,7,10-11,13-14,17,29H,2-3,6,8-9,12,15H2,1H3
InChIKeyNPHBBEIJJHGNSP-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.75
Rot. Bonds7

About 1-cyclopropyl-3-[[4-(4-hydroxybutyl)-8-methylisoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-2-one

1-cyclopropyl-3-[[4-(4-hydroxybutyl)-8-methylisoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-2-one (PubChem CID 126545045) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[4-(4-hydroxybutyl)-8-methylisoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-[[4-(4-hydroxybutyl)-8-methylisoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-2-one
PubChem CID126545045
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name1-cyclopropyl-3-[[4-(4-hydroxybutyl)-8-methylisoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-2-one
SMILESCc1cccc2c(CCCCO)c(Cn3c(=O)n(C4CC4)c4ccncc43)ncc12
InChIInChI=1S/C24H26N4O2/c1-16-5-4-7-18-19(6-2-3-12-29)21(26-13-20(16)18)15-27-23-14-25-11-10-22(23)28(24(27)30)17-8-9-17/h4-5,7,10-11,13-14,17,29H,2-3,6,8-9,12,15H2,1H3
InChIKeyNPHBBEIJJHGNSP-UHFFFAOYSA-N
XLogP3.75
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[[4-(4-hydroxybutyl)-8-methylisoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 1-cyclopropyl-3-[[4-(4-hydroxybutyl)-8-methylisoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-2-one (CID 126545045) is 1-cyclopropyl-3-[[4-(4-hydroxybutyl)-8-methylisoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 1-cyclopropyl-3-[[4-(4-hydroxybutyl)-8-methylisoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 1-cyclopropyl-3-[[4-(4-hydroxybutyl)-8-methylisoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-2-one is Cc1cccc2c(CCCCO)c(Cn3c(=O)n(C4CC4)c4ccncc43)ncc12.
What is the InChIKey of 1-cyclopropyl-3-[[4-(4-hydroxybutyl)-8-methylisoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is NPHBBEIJJHGNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-16-5-4-7-18-19(6-2-3-12-29)21(26-13-20(16)18)15-27-23-14-25-11-10-22(23)28(24(27)30)17-8-9-17/h4-5,7,10-11,13-14,17,29H,2-3,6,8-9,12,15H2,1H3.
What are the key properties of 1-cyclopropyl-3-[[4-(4-hydroxybutyl)-8-methylisoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-2-one?
1-cyclopropyl-3-[[4-(4-hydroxybutyl)-8-methylisoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 402.50 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[[4-(4-hydroxybutyl)-8-methylisoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 126545045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).