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

C32H39ClN8O3 — CID 137317449

IUPAC3-[4-(5-chloro-3-pyridinyl)-2-[(2S,6S)-4-(cyclobutanecarbonyl)-2,6-dimethylpiperazin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC1CCC(Cn2c(N3[C@@H](C)CN(C(=O)C4CCC4)C[C@@H]3C)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C32H39ClN8O3/c1-18-7-9-21(10-8-18)17-40-28-25(36-31(40)41-19(2)15-39(16-20(41)3)30(42)22-5-4-6-22)12-26(29-37-32(43)44-38-29)35-27(28)23-11-24(33)14-34-13-23/h11-14,18-22H,4-10,15-17H2,1-3H3,(H,37,38,43)/t18?,19-,20-,21?/m0/s1
InChIKeyFYRJMRGOAGVHDI-OMYXNUHHSA-N
MW619.17 g/mol
LogP5.54
Rot. Bonds6

About 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,6S)-4-(cyclobutanecarbonyl)-2,6-dimethylpiperazin-1-yl]-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-[(2S,6S)-4-(cyclobutanecarbonyl)-2,6-dimethylpiperazin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137317449) has the molecular formula C32H39ClN8O3 and a molecular weight of 619.17 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,6S)-4-(cyclobutanecarbonyl)-2,6-dimethylpiperazin-1-yl]-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-[(2S,6S)-4-(cyclobutanecarbonyl)-2,6-dimethylpiperazin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID137317449
Molecular FormulaC32H39ClN8O3
Molecular Weight619.17 g/mol
Exact Mass618.28
IUPAC Name3-[4-(5-chloro-3-pyridinyl)-2-[(2S,6S)-4-(cyclobutanecarbonyl)-2,6-dimethylpiperazin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC1CCC(Cn2c(N3[C@@H](C)CN(C(=O)C4CCC4)C[C@@H]3C)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C32H39ClN8O3/c1-18-7-9-21(10-8-18)17-40-28-25(36-31(40)41-19(2)15-39(16-20(41)3)30(42)22-5-4-6-22)12-26(29-37-32(43)44-38-29)35-27(28)23-11-24(33)14-34-13-23/h11-14,18-22H,4-10,15-17H2,1-3H3,(H,37,38,43)/t18?,19-,20-,21?/m0/s1
InChIKeyFYRJMRGOAGVHDI-OMYXNUHHSA-N
XLogP5.54
TPSA126.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.17
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,6S)-4-(cyclobutanecarbonyl)-2,6-dimethylpiperazin-1-yl]-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-[(2S,6S)-4-(cyclobutanecarbonyl)-2,6-dimethylpiperazin-1-yl]-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-[(2S,6S)-4-(cyclobutanecarbonyl)-2,6-dimethylpiperazin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (CID 137317449) is 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,6S)-4-(cyclobutanecarbonyl)-2,6-dimethylpiperazin-1-yl]-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-[(2S,6S)-4-(cyclobutanecarbonyl)-2,6-dimethylpiperazin-1-yl]-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-[(2S,6S)-4-(cyclobutanecarbonyl)-2,6-dimethylpiperazin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is CC1CCC(Cn2c(N3[C@@H](C)CN(C(=O)C4CCC4)C[C@@H]3C)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,6S)-4-(cyclobutanecarbonyl)-2,6-dimethylpiperazin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is FYRJMRGOAGVHDI-OMYXNUHHSA-N. The full InChI is InChI=1S/C32H39ClN8O3/c1-18-7-9-21(10-8-18)17-40-28-25(36-31(40)41-19(2)15-39(16-20(41)3)30(42)22-5-4-6-22)12-26(29-37-32(43)44-38-29)35-27(28)23-11-24(33)14-34-13-23/h11-14,18-22H,4-10,15-17H2,1-3H3,(H,37,38,43)/t18?,19-,20-,21?/m0/s1.
What are the key properties of 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,6S)-4-(cyclobutanecarbonyl)-2,6-dimethylpiperazin-1-yl]-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-[(2S,6S)-4-(cyclobutanecarbonyl)-2,6-dimethylpiperazin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 619.17 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,6S)-4-(cyclobutanecarbonyl)-2,6-dimethylpiperazin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137317449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).