3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-(1-methoxybutan-2-yl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

C25H29ClN6O3 — CID 144652492

IUPAC3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-(1-methoxybutan-2-yl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCCC(COC)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1CC1CCCCC1
InChIInChI=1S/C25H29ClN6O3/c1-3-16(14-34-2)24-29-19-10-20(23-30-25(33)35-31-23)28-21(17-9-18(26)12-27-11-17)22(19)32(24)13-15-7-5-4-6-8-15/h9-12,15-16H,3-8,13-14H2,1-2H3,(H,30,31,33)
InChIKeyAGQLCMDYRGVERW-UHFFFAOYSA-N
MW497.00 g/mol
LogP5.21
Rot. Bonds8

About 3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-(1-methoxybutan-2-yl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-(1-methoxybutan-2-yl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 144652492) has the molecular formula C25H29ClN6O3 and a molecular weight of 497.00 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-(1-methoxybutan-2-yl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-(1-methoxybutan-2-yl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID144652492
Molecular FormulaC25H29ClN6O3
Molecular Weight497.00 g/mol
Exact Mass496.20
IUPAC Name3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-(1-methoxybutan-2-yl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCCC(COC)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1CC1CCCCC1
InChIInChI=1S/C25H29ClN6O3/c1-3-16(14-34-2)24-29-19-10-20(23-30-25(33)35-31-23)28-21(17-9-18(26)12-27-11-17)22(19)32(24)13-15-7-5-4-6-8-15/h9-12,15-16H,3-8,13-14H2,1-2H3,(H,30,31,33)
InChIKeyAGQLCMDYRGVERW-UHFFFAOYSA-N
XLogP5.21
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-(1-methoxybutan-2-yl)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)-3-(cyclohexylmethyl)-2-(1-methoxybutan-2-yl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-(1-methoxybutan-2-yl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (CID 144652492) is 3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-(1-methoxybutan-2-yl)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)-3-(cyclohexylmethyl)-2-(1-methoxybutan-2-yl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-(1-methoxybutan-2-yl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is CCC(COC)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1CC1CCCCC1.
What is the InChIKey of 3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-(1-methoxybutan-2-yl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is AGQLCMDYRGVERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O3/c1-3-16(14-34-2)24-29-19-10-20(23-30-25(33)35-31-23)28-21(17-9-18(26)12-27-11-17)22(19)32(24)13-15-7-5-4-6-8-15/h9-12,15-16H,3-8,13-14H2,1-2H3,(H,30,31,33).
What are the key properties of 3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-(1-methoxybutan-2-yl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
3-[4-(5-chloro-3-pyridinyl)-3-(cyclohexylmethyl)-2-(1-methoxybutan-2-yl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 497.00 g/mol, XLogP of 5.21, 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)-3-(cyclohexylmethyl)-2-(1-methoxybutan-2-yl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 144652492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).