3-[2-[(4aR,8aR)-6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[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

C35H41ClN8O3 — CID 90684109

IUPAC3-[2-[(4aR,8aR)-6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[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]4CN(Cc5ccccc5)CC[C@H]43)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C35H41ClN8O3/c1-22-7-9-24(10-8-22)20-44-32-27(16-28(33-40-35(45)47-41-33)38-31(32)25-15-26(36)18-37-17-25)39-34(44)43-13-14-46-30-21-42(12-11-29(30)43)19-23-5-3-2-4-6-23/h2-6,15-18,22,24,29-30,33,41H,7-14,19-21H2,1H3,(H,40,45)/t22?,24?,29-,30-,33?/m1/s1
InChIKeyVOVJPFULKCIEEE-ADFLLDTBSA-N
MW657.22 g/mol
LogP5.70
Rot. Bonds7

About 3-[2-[(4aR,8aR)-6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[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)-6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[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 90684109) has the molecular formula C35H41ClN8O3 and a molecular weight of 657.22 g/mol. Its IUPAC name is 3-[2-[(4aR,8aR)-6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[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)-6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[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 CID90684109
Molecular FormulaC35H41ClN8O3
Molecular Weight657.22 g/mol
Exact Mass656.30
IUPAC Name3-[2-[(4aR,8aR)-6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[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]4CN(Cc5ccccc5)CC[C@H]43)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C35H41ClN8O3/c1-22-7-9-24(10-8-22)20-44-32-27(16-28(33-40-35(45)47-41-33)38-31(32)25-15-26(36)18-37-17-25)39-34(44)43-13-14-46-30-21-42(12-11-29(30)43)19-23-5-3-2-4-6-23/h2-6,15-18,22,24,29-30,33,41H,7-14,19-21H2,1H3,(H,40,45)/t22?,24?,29-,30-,33?/m1/s1
InChIKeyVOVJPFULKCIEEE-ADFLLDTBSA-N
XLogP5.70
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.22
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[2-[(4aR,8aR)-6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[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)-6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[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)-6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[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 90684109) is 3-[2-[(4aR,8aR)-6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[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)-6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[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)-6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[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]4CN(Cc5ccccc5)CC[C@H]43)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 3-[2-[(4aR,8aR)-6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[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 VOVJPFULKCIEEE-ADFLLDTBSA-N. The full InChI is InChI=1S/C35H41ClN8O3/c1-22-7-9-24(10-8-22)20-44-32-27(16-28(33-40-35(45)47-41-33)38-31(32)25-15-26(36)18-37-17-25)39-34(44)43-13-14-46-30-21-42(12-11-29(30)43)19-23-5-3-2-4-6-23/h2-6,15-18,22,24,29-30,33,41H,7-14,19-21H2,1H3,(H,40,45)/t22?,24?,29-,30-,33?/m1/s1.
What are the key properties of 3-[2-[(4aR,8aR)-6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[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)-6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[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 657.22 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4aR,8aR)-6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[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 90684109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).