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

C29H36ClN7O4 — CID 90684243

IUPAC3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-2-methoxy-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCOc1ncc(Cl)cc1-c1nc(C2NOC(=O)N2)cc2nc(N3CCO[C@@H]4CCC[C@H]43)n(CC3CCC(C)CC3)c12
InChIInChI=1S/C29H36ClN7O4/c1-16-6-8-17(9-7-16)15-37-25-20(33-28(37)36-10-11-40-23-5-3-4-22(23)36)13-21(26-34-29(38)41-35-26)32-24(25)19-12-18(30)14-31-27(19)39-2/h12-14,16-17,22-23,26,35H,3-11,15H2,1-2H3,(H,34,38)/t16?,17?,22-,23-,26?/m1/s1
InChIKeyBIFIPMPPKGWYCV-QPVUZGRASA-N
MW582.11 g/mol
LogP4.98
Rot. Bonds6

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

3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-2-methoxy-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 90684243) has the molecular formula C29H36ClN7O4 and a molecular weight of 582.11 g/mol. Its IUPAC name is 3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-2-methoxy-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,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-2-methoxy-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID90684243
Molecular FormulaC29H36ClN7O4
Molecular Weight582.11 g/mol
Exact Mass581.25
IUPAC Name3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-2-methoxy-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCOc1ncc(Cl)cc1-c1nc(C2NOC(=O)N2)cc2nc(N3CCO[C@@H]4CCC[C@H]43)n(CC3CCC(C)CC3)c12
InChIInChI=1S/C29H36ClN7O4/c1-16-6-8-17(9-7-16)15-37-25-20(33-28(37)36-10-11-40-23-5-3-4-22(23)36)13-21(26-34-29(38)41-35-26)32-24(25)19-12-18(30)14-31-27(19)39-2/h12-14,16-17,22-23,26,35H,3-11,15H2,1-2H3,(H,34,38)/t16?,17?,22-,23-,26?/m1/s1
InChIKeyBIFIPMPPKGWYCV-QPVUZGRASA-N
XLogP4.98
TPSA115.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.11
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-2-methoxy-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,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-2-methoxy-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,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-2-methoxy-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (CID 90684243) is 3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-2-methoxy-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,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-2-methoxy-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,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-2-methoxy-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is COc1ncc(Cl)cc1-c1nc(C2NOC(=O)N2)cc2nc(N3CCO[C@@H]4CCC[C@H]43)n(CC3CCC(C)CC3)c12.
What is the InChIKey of 3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-2-methoxy-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is BIFIPMPPKGWYCV-QPVUZGRASA-N. The full InChI is InChI=1S/C29H36ClN7O4/c1-16-6-8-17(9-7-16)15-37-25-20(33-28(37)36-10-11-40-23-5-3-4-22(23)36)13-21(26-34-29(38)41-35-26)32-24(25)19-12-18(30)14-31-27(19)39-2/h12-14,16-17,22-23,26,35H,3-11,15H2,1-2H3,(H,34,38)/t16?,17?,22-,23-,26?/m1/s1.
What are the key properties of 3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-2-methoxy-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-2-methoxy-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 582.11 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-2-methoxy-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 90684243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).