3-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one

C28H35ClN8O3 — CID 90684108

IUPAC3-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCO[C@@H]4CNCC[C@H]43)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C28H35ClN8O3/c1-16-2-4-17(5-3-16)15-37-25-20(33-27(37)36-8-9-39-23-14-30-7-6-22(23)36)11-21(26-34-28(38)40-35-26)32-24(25)18-10-19(29)13-31-12-18/h10-13,16-17,22-23,26,30,35H,2-9,14-15H2,1H3,(H,34,38)/t16?,17?,22-,23-,26?/m1/s1
InChIKeyNMXVNHXTADGQDL-QPVUZGRASA-N
MW567.09 g/mol
LogP3.78
Rot. Bonds5

About 3-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one

3-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 90684108) has the molecular formula C28H35ClN8O3 and a molecular weight of 567.09 g/mol. Its IUPAC name is 3-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID90684108
Molecular FormulaC28H35ClN8O3
Molecular Weight567.09 g/mol
Exact Mass566.25
IUPAC Name3-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCO[C@@H]4CNCC[C@H]43)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C28H35ClN8O3/c1-16-2-4-17(5-3-16)15-37-25-20(33-27(37)36-8-9-39-23-14-30-7-6-22(23)36)11-21(26-34-28(38)40-35-26)32-24(25)18-10-19(29)13-31-12-18/h10-13,16-17,22-23,26,30,35H,2-9,14-15H2,1H3,(H,34,38)/t16?,17?,22-,23-,26?/m1/s1
InChIKeyNMXVNHXTADGQDL-QPVUZGRASA-N
XLogP3.78
TPSA118.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.09
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (CID 90684108) is 3-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N3CCO[C@@H]4CNCC[C@H]43)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 3-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is NMXVNHXTADGQDL-QPVUZGRASA-N. The full InChI is InChI=1S/C28H35ClN8O3/c1-16-2-4-17(5-3-16)15-37-25-20(33-27(37)36-8-9-39-23-14-30-7-6-22(23)36)11-21(26-34-28(38)40-35-26)32-24(25)18-10-19(29)13-31-12-18/h10-13,16-17,22-23,26,30,35H,2-9,14-15H2,1H3,(H,34,38)/t16?,17?,22-,23-,26?/m1/s1.
What are the key properties of 3-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
3-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 567.09 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 90684108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).