3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine

C28H36Cl2N6O — CID 90237203

IUPAC3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine
SMILESCC1CCC(Cn2c(N3CCO[C@H]4CCC[C@@H]43)nc3cc(Cl)nc(-c4cc(Cl)cnc4N(C)C)c32)CC1
InChIInChI=1S/C28H36Cl2N6O/c1-17-7-9-18(10-8-17)16-36-26-21(32-28(36)35-11-12-37-23-6-4-5-22(23)35)14-24(30)33-25(26)20-13-19(29)15-31-27(20)34(2)3/h13-15,17-18,22-23H,4-12,16H2,1-3H3/t17?,18?,22-,23-/m0/s1
InChIKeyAKQPUPGJVCDFRH-RKGHMJSLSA-N
MW543.54 g/mol
LogP6.45
Rot. Bonds5

About 3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine

3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine (PubChem CID 90237203) has the molecular formula C28H36Cl2N6O and a molecular weight of 543.54 g/mol. Its IUPAC name is 3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine.

Molecular Properties

Compound Name3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine
PubChem CID90237203
Molecular FormulaC28H36Cl2N6O
Molecular Weight543.54 g/mol
Exact Mass542.23
IUPAC Name3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine
SMILESCC1CCC(Cn2c(N3CCO[C@H]4CCC[C@@H]43)nc3cc(Cl)nc(-c4cc(Cl)cnc4N(C)C)c32)CC1
InChIInChI=1S/C28H36Cl2N6O/c1-17-7-9-18(10-8-17)16-36-26-21(32-28(36)35-11-12-37-23-6-4-5-22(23)35)14-24(30)33-25(26)20-13-19(29)15-31-27(20)34(2)3/h13-15,17-18,22-23H,4-12,16H2,1-3H3/t17?,18?,22-,23-/m0/s1
InChIKeyAKQPUPGJVCDFRH-RKGHMJSLSA-N
XLogP6.45
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.54
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine?
The IUPAC name of 3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine (CID 90237203) is 3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine.
What is the SMILES notation for 3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine?
The canonical SMILES for 3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine is CC1CCC(Cn2c(N3CCO[C@H]4CCC[C@@H]43)nc3cc(Cl)nc(-c4cc(Cl)cnc4N(C)C)c32)CC1.
What is the InChIKey of 3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine?
The InChIKey is AKQPUPGJVCDFRH-RKGHMJSLSA-N. The full InChI is InChI=1S/C28H36Cl2N6O/c1-17-7-9-18(10-8-17)16-36-26-21(32-28(36)35-11-12-37-23-6-4-5-22(23)35)14-24(30)33-25(26)20-13-19(29)15-31-27(20)34(2)3/h13-15,17-18,22-23H,4-12,16H2,1-3H3/t17?,18?,22-,23-/m0/s1.
What are the key properties of 3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine?
3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine has a molecular weight of 543.54 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine is sourced from PubChem (CID 90237203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).