5-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one

C28H32ClN7O3 — CID 86293953

IUPAC5-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(N3CCOC4CCCC43)nc3cc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C28H32ClN7O3/c1-16-5-7-17(8-6-16)15-36-25-20(32-27(36)35-9-10-38-23-4-2-3-22(23)35)12-21(26-33-34-28(37)39-26)31-24(25)18-11-19(29)14-30-13-18/h11-14,16-17,22-23H,2-10,15H2,1H3,(H,34,37)
InChIKeyRENWZTRUVXXHGH-UHFFFAOYSA-N
MW550.06 g/mol
LogP5.07
Rot. Bonds5

About 5-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one

5-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 86293953) has the molecular formula C28H32ClN7O3 and a molecular weight of 550.06 g/mol. Its IUPAC name is 5-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID86293953
Molecular FormulaC28H32ClN7O3
Molecular Weight550.06 g/mol
Exact Mass549.23
IUPAC Name5-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(N3CCOC4CCCC43)nc3cc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C28H32ClN7O3/c1-16-5-7-17(8-6-16)15-36-25-20(32-27(36)35-9-10-38-23-4-2-3-22(23)35)12-21(26-33-34-28(37)39-26)31-24(25)18-11-19(29)14-30-13-18/h11-14,16-17,22-23H,2-10,15H2,1H3,(H,34,37)
InChIKeyRENWZTRUVXXHGH-UHFFFAOYSA-N
XLogP5.07
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.06
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one (CID 86293953) is 5-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one is CC1CCC(Cn2c(N3CCOC4CCCC43)nc3cc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 5-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is RENWZTRUVXXHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O3/c1-16-5-7-17(8-6-16)15-36-25-20(32-27(36)35-9-10-38-23-4-2-3-22(23)35)12-21(26-33-34-28(37)39-26)31-24(25)18-11-19(29)14-30-13-18/h11-14,16-17,22-23H,2-10,15H2,1H3,(H,34,37).
What are the key properties of 5-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one?
5-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 550.06 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 86293953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).