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

C29H36ClN7O4 — CID 144652401

IUPAC3-[2-[(2S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCOCC1CC[C@@H](COC)N1c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C29H36ClN7O4/c1-17-4-6-18(7-5-17)14-36-26-23(33-28(36)37-21(15-39-2)8-9-22(37)16-40-3)11-24(27-34-29(38)41-35-27)32-25(26)19-10-20(30)13-31-12-19/h10-13,17-18,21-22H,4-9,14-16H2,1-3H3,(H,34,35,38)/t17?,18?,21-,22?/m0/s1
InChIKeyNWBFXNIDIRAVGY-STTMHCHWSA-N
MW582.11 g/mol
LogP4.95
Rot. Bonds9

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

3-[2-[(2S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 144652401) has the molecular formula C29H36ClN7O4 and a molecular weight of 582.11 g/mol. Its IUPAC name is 3-[2-[(2S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-[(2S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID144652401
Molecular FormulaC29H36ClN7O4
Molecular Weight582.11 g/mol
Exact Mass581.25
IUPAC Name3-[2-[(2S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCOCC1CC[C@@H](COC)N1c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C29H36ClN7O4/c1-17-4-6-18(7-5-17)14-36-26-23(33-28(36)37-21(15-39-2)8-9-22(37)16-40-3)11-24(27-34-29(38)41-35-27)32-25(26)19-10-20(30)13-31-12-19/h10-13,17-18,21-22H,4-9,14-16H2,1-3H3,(H,34,35,38)/t17?,18?,21-,22?/m0/s1
InChIKeyNWBFXNIDIRAVGY-STTMHCHWSA-N
XLogP4.95
TPSA124.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.11
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 136634440
3-[4-(5-chloro-3-pyridinyl)-2-(5-methoxy-2-methylpiperidin-1-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 137068374
3-[4-(5-chloro-3-pyridinyl)-2-[(2R,6R)-4-(cyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one;methane
CID 160649165
3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4S)-4-methoxy-2-methylpiperidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 136640264
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
3-[4-(5-chloro-3-pyridinyl)-2-(2-fluoro-1-methoxypropan-2-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 136640294
3-[4-(5-chloro-3-pyridinyl)-2-(2,3-dimethylpiperidin-1-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 136930161
3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 136640370
3-[4-(3-chlorophenyl)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 136930164
3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-(1-propoxypropyl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 136640249
3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-(1-methylsulfonylpropan-2-yl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 136640300
3-[4-(5-chloro-3-pyridinyl)-2-[2-(2,2-difluoropropyl)-3-methylmorpholin-4-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 137099329

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-[(2S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (CID 144652401) is 3-[2-[(2S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-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-[2-[(2S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-[(2S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is COCC1CC[C@@H](COC)N1c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1.
What is the InChIKey of 3-[2-[(2S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is NWBFXNIDIRAVGY-STTMHCHWSA-N. The full InChI is InChI=1S/C29H36ClN7O4/c1-17-4-6-18(7-5-17)14-36-26-23(33-28(36)37-21(15-39-2)8-9-22(37)16-40-3)11-24(27-34-29(38)41-35-27)32-25(26)19-10-20(30)13-31-12-19/h10-13,17-18,21-22H,4-9,14-16H2,1-3H3,(H,34,35,38)/t17?,18?,21-,22?/m0/s1.
What are the key properties of 3-[2-[(2S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
3-[2-[(2S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 582.11 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 144652401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).