3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one

C20H21ClN6O2 — CID 67991830

IUPAC3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc3cc(Cl)cnc3n2CCCCO)c2cnccc2n1C1CC1
InChIInChI=1S/C20H21ClN6O2/c21-13-9-15-19(23-10-13)25(7-1-2-8-28)18(24-15)12-26-17-11-22-6-5-16(17)27(20(26)29)14-3-4-14/h5-6,9-11,14,28H,1-4,7-8,12H2
InChIKeyUVXVBEHNYVDMEE-UHFFFAOYSA-N
MW412.88 g/mol
LogP2.75
Rot. Bonds7

About 3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one

3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (PubChem CID 67991830) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is 3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
PubChem CID67991830
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC Name3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc3cc(Cl)cnc3n2CCCCO)c2cnccc2n1C1CC1
InChIInChI=1S/C20H21ClN6O2/c21-13-9-15-19(23-10-13)25(7-1-2-8-28)18(24-15)12-26-17-11-22-6-5-16(17)27(20(26)29)14-3-4-14/h5-6,9-11,14,28H,1-4,7-8,12H2
InChIKeyUVXVBEHNYVDMEE-UHFFFAOYSA-N
XLogP2.75
TPSA90.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (CID 67991830) is 3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is O=c1n(Cc2nc3cc(Cl)cnc3n2CCCCO)c2cnccc2n1C1CC1.
What is the InChIKey of 3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The InChIKey is UVXVBEHNYVDMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c21-13-9-15-19(23-10-13)25(7-1-2-8-28)18(24-15)12-26-17-11-22-6-5-16(17)27(20(26)29)14-3-4-14/h5-6,9-11,14,28H,1-4,7-8,12H2.
What are the key properties of 3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one has a molecular weight of 412.88 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-3-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 67991830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).