3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one

C29H29ClN6O2 — CID 90684206

IUPAC3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESC=C(c1ccccc1)c1nc2cc(C3NOC(=O)N3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C29H29ClN6O2/c1-17-8-10-19(11-9-17)16-36-26-23(33-28(36)18(2)20-6-4-3-5-7-20)13-24(27-34-29(37)38-35-27)32-25(26)21-12-22(30)15-31-14-21/h3-7,12-15,17,19,27,35H,2,8-11,16H2,1H3,(H,34,37)
InChIKeyCAEZRVGWKZQDLH-UHFFFAOYSA-N
MW529.04 g/mol
LogP6.28
Rot. Bonds6

About 3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one

3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 90684206) has the molecular formula C29H29ClN6O2 and a molecular weight of 529.04 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID90684206
Molecular FormulaC29H29ClN6O2
Molecular Weight529.04 g/mol
Exact Mass528.20
IUPAC Name3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESC=C(c1ccccc1)c1nc2cc(C3NOC(=O)N3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C29H29ClN6O2/c1-17-8-10-19(11-9-17)16-36-26-23(33-28(36)18(2)20-6-4-3-5-7-20)13-24(27-34-29(37)38-35-27)32-25(26)21-12-22(30)15-31-14-21/h3-7,12-15,17,19,27,35H,2,8-11,16H2,1H3,(H,34,37)
InChIKeyCAEZRVGWKZQDLH-UHFFFAOYSA-N
XLogP6.28
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.04
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (CID 90684206) is 3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is C=C(c1ccccc1)c1nc2cc(C3NOC(=O)N3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1.
What is the InChIKey of 3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is CAEZRVGWKZQDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O2/c1-17-8-10-19(11-9-17)16-36-26-23(33-28(36)18(2)20-6-4-3-5-7-20)13-24(27-34-29(37)38-35-27)32-25(26)21-12-22(30)15-31-14-21/h3-7,12-15,17,19,27,35H,2,8-11,16H2,1H3,(H,34,37).
What are the key properties of 3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 529.04 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 90684206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).