2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-N-methylsulfonylimidazo[4,5-c]pyridine-6-carboxamide

C28H35ClN6O4S — CID 90235400

IUPAC2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-N-methylsulfonylimidazo[4,5-c]pyridine-6-carboxamide
SMILESCC1CCC(Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3cc(C(=O)NS(C)(=O)=O)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C28H35ClN6O4S/c1-17-6-8-18(9-7-17)16-35-26-21(32-28(35)34-10-11-39-24-5-3-4-23(24)34)13-22(27(36)33-40(2,37)38)31-25(26)19-12-20(29)15-30-14-19/h12-15,17-18,23-24H,3-11,16H2,1-2H3,(H,33,36)/t17?,18?,23-,24-/m1/s1
InChIKeyFOVGPBPSNKEHGH-ZYTVHREMSA-N
MW587.15 g/mol
LogP4.42
Rot. Bonds6

About 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-N-methylsulfonylimidazo[4,5-c]pyridine-6-carboxamide

2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-N-methylsulfonylimidazo[4,5-c]pyridine-6-carboxamide (PubChem CID 90235400) has the molecular formula C28H35ClN6O4S and a molecular weight of 587.15 g/mol. Its IUPAC name is 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-N-methylsulfonylimidazo[4,5-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-N-methylsulfonylimidazo[4,5-c]pyridine-6-carboxamide
PubChem CID90235400
Molecular FormulaC28H35ClN6O4S
Molecular Weight587.15 g/mol
Exact Mass586.21
IUPAC Name2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-N-methylsulfonylimidazo[4,5-c]pyridine-6-carboxamide
SMILESCC1CCC(Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3cc(C(=O)NS(C)(=O)=O)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C28H35ClN6O4S/c1-17-6-8-18(9-7-17)16-35-26-21(32-28(35)34-10-11-39-24-5-3-4-23(24)34)13-22(27(36)33-40(2,37)38)31-25(26)19-12-20(29)15-30-14-19/h12-15,17-18,23-24H,3-11,16H2,1-2H3,(H,33,36)/t17?,18?,23-,24-/m1/s1
InChIKeyFOVGPBPSNKEHGH-ZYTVHREMSA-N
XLogP4.42
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.15
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-N-methylsulfonylimidazo[4,5-c]pyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-N-methylsulfonylimidazo[4,5-c]pyridine-6-carboxamide?
The IUPAC name of 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-N-methylsulfonylimidazo[4,5-c]pyridine-6-carboxamide (CID 90235400) is 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-N-methylsulfonylimidazo[4,5-c]pyridine-6-carboxamide.
What is the SMILES notation for 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-N-methylsulfonylimidazo[4,5-c]pyridine-6-carboxamide?
The canonical SMILES for 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-N-methylsulfonylimidazo[4,5-c]pyridine-6-carboxamide is CC1CCC(Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3cc(C(=O)NS(C)(=O)=O)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-N-methylsulfonylimidazo[4,5-c]pyridine-6-carboxamide?
The InChIKey is FOVGPBPSNKEHGH-ZYTVHREMSA-N. The full InChI is InChI=1S/C28H35ClN6O4S/c1-17-6-8-18(9-7-17)16-35-26-21(32-28(35)34-10-11-39-24-5-3-4-23(24)34)13-22(27(36)33-40(2,37)38)31-25(26)19-12-20(29)15-30-14-19/h12-15,17-18,23-24H,3-11,16H2,1-2H3,(H,33,36)/t17?,18?,23-,24-/m1/s1.
What are the key properties of 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-N-methylsulfonylimidazo[4,5-c]pyridine-6-carboxamide?
2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-N-methylsulfonylimidazo[4,5-c]pyridine-6-carboxamide has a molecular weight of 587.15 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-N-methylsulfonylimidazo[4,5-c]pyridine-6-carboxamide is sourced from PubChem (CID 90235400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).