3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(ethoxy)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

C27H31ClN6O3 — CID 136640289

IUPAC3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(ethoxy)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCCOC(c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1)C1CC1
InChIInChI=1S/C27H31ClN6O3/c1-3-36-24(17-8-9-17)26-31-20-11-21(25-32-27(35)37-33-25)30-22(18-10-19(28)13-29-12-18)23(20)34(26)14-16-6-4-15(2)5-7-16/h10-13,15-17,24H,3-9,14H2,1-2H3,(H,32,33,35)
InChIKeyQYQGHXHJFCZPRE-UHFFFAOYSA-N
MW523.04 g/mol
LogP5.80
Rot. Bonds8

About 3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(ethoxy)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(ethoxy)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136640289) has the molecular formula C27H31ClN6O3 and a molecular weight of 523.04 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(ethoxy)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(ethoxy)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136640289
Molecular FormulaC27H31ClN6O3
Molecular Weight523.04 g/mol
Exact Mass522.21
IUPAC Name3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(ethoxy)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCCOC(c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1)C1CC1
InChIInChI=1S/C27H31ClN6O3/c1-3-36-24(17-8-9-17)26-31-20-11-21(25-32-27(35)37-33-25)30-22(18-10-19(28)13-29-12-18)23(20)34(26)14-16-6-4-15(2)5-7-16/h10-13,15-17,24H,3-9,14H2,1-2H3,(H,32,33,35)
InChIKeyQYQGHXHJFCZPRE-UHFFFAOYSA-N
XLogP5.80
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.04
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(ethoxy)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(ethoxy)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(ethoxy)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (CID 136640289) is 3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(ethoxy)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(ethoxy)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(ethoxy)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is CCOC(c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1)C1CC1.
What is the InChIKey of 3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(ethoxy)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is QYQGHXHJFCZPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O3/c1-3-36-24(17-8-9-17)26-31-20-11-21(25-32-27(35)37-33-25)30-22(18-10-19(28)13-29-12-18)23(20)34(26)14-16-6-4-15(2)5-7-16/h10-13,15-17,24H,3-9,14H2,1-2H3,(H,32,33,35).
What are the key properties of 3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(ethoxy)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(ethoxy)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 523.04 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(ethoxy)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136640289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).