3-[[4-chloro-1-(4-phenylmethoxybutyl)imidazo[4,5-c]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one

C27H27ClN6O2 — CID 88544946

IUPAC3-[[4-chloro-1-(4-phenylmethoxybutyl)imidazo[4,5-c]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc3c(Cl)nccc3n2CCCCOCc2ccccc2)c2cnccc2n1C1CC1
InChIInChI=1S/C27H27ClN6O2/c28-26-25-22(11-13-30-26)32(14-4-5-15-36-18-19-6-2-1-3-7-19)24(31-25)17-33-23-16-29-12-10-21(23)34(27(33)35)20-8-9-20/h1-3,6-7,10-13,16,20H,4-5,8-9,14-15,17-18H2
InChIKeyKQMAEKVGLGCLHV-UHFFFAOYSA-N
MW503.01 g/mol
LogP4.98
Rot. Bonds10

About 3-[[4-chloro-1-(4-phenylmethoxybutyl)imidazo[4,5-c]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one

3-[[4-chloro-1-(4-phenylmethoxybutyl)imidazo[4,5-c]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (PubChem CID 88544946) has the molecular formula C27H27ClN6O2 and a molecular weight of 503.01 g/mol. Its IUPAC name is 3-[[4-chloro-1-(4-phenylmethoxybutyl)imidazo[4,5-c]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[4-chloro-1-(4-phenylmethoxybutyl)imidazo[4,5-c]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
PubChem CID88544946
Molecular FormulaC27H27ClN6O2
Molecular Weight503.01 g/mol
Exact Mass502.19
IUPAC Name3-[[4-chloro-1-(4-phenylmethoxybutyl)imidazo[4,5-c]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc3c(Cl)nccc3n2CCCCOCc2ccccc2)c2cnccc2n1C1CC1
InChIInChI=1S/C27H27ClN6O2/c28-26-25-22(11-13-30-26)32(14-4-5-15-36-18-19-6-2-1-3-7-19)24(31-25)17-33-23-16-29-12-10-21(23)34(27(33)35)20-8-9-20/h1-3,6-7,10-13,16,20H,4-5,8-9,14-15,17-18H2
InChIKeyKQMAEKVGLGCLHV-UHFFFAOYSA-N
XLogP4.98
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.01
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-1-(4-phenylmethoxybutyl)imidazo[4,5-c]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[4-chloro-1-(4-phenylmethoxybutyl)imidazo[4,5-c]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (CID 88544946) is 3-[[4-chloro-1-(4-phenylmethoxybutyl)imidazo[4,5-c]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[4-chloro-1-(4-phenylmethoxybutyl)imidazo[4,5-c]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[4-chloro-1-(4-phenylmethoxybutyl)imidazo[4,5-c]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is O=c1n(Cc2nc3c(Cl)nccc3n2CCCCOCc2ccccc2)c2cnccc2n1C1CC1.
What is the InChIKey of 3-[[4-chloro-1-(4-phenylmethoxybutyl)imidazo[4,5-c]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The InChIKey is KQMAEKVGLGCLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O2/c28-26-25-22(11-13-30-26)32(14-4-5-15-36-18-19-6-2-1-3-7-19)24(31-25)17-33-23-16-29-12-10-21(23)34(27(33)35)20-8-9-20/h1-3,6-7,10-13,16,20H,4-5,8-9,14-15,17-18H2.
What are the key properties of 3-[[4-chloro-1-(4-phenylmethoxybutyl)imidazo[4,5-c]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
3-[[4-chloro-1-(4-phenylmethoxybutyl)imidazo[4,5-c]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one has a molecular weight of 503.01 g/mol, XLogP of 4.98, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-1-(4-phenylmethoxybutyl)imidazo[4,5-c]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 88544946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).