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

C29H38ClN7O4S — CID 90236015

IUPAC2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-N-(dimethylsulfamoyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxamide
SMILESCC1CCC(Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3cc(C(=O)NS(=O)(=O)N(C)C)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C29H38ClN7O4S/c1-18-7-9-19(10-8-18)17-37-27-22(33-29(37)36-11-12-41-25-6-4-5-24(25)36)14-23(28(38)34-42(39,40)35(2)3)32-26(27)20-13-21(30)16-31-15-20/h13-16,18-19,24-25H,4-12,17H2,1-3H3,(H,34,38)/t18?,19?,24-,25-/m1/s1
InChIKeyIADFONFJBQGQSB-XNYQNIHDSA-N
MW616.19 g/mol
LogP4.27
Rot. Bonds7

About 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-N-(dimethylsulfamoyl)-3-[(4-methylcyclohexyl)methyl]imidazo[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)-N-(dimethylsulfamoyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxamide (PubChem CID 90236015) has the molecular formula C29H38ClN7O4S and a molecular weight of 616.19 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)-N-(dimethylsulfamoyl)-3-[(4-methylcyclohexyl)methyl]imidazo[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)-N-(dimethylsulfamoyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxamide
PubChem CID90236015
Molecular FormulaC29H38ClN7O4S
Molecular Weight616.19 g/mol
Exact Mass615.24
IUPAC Name2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-N-(dimethylsulfamoyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxamide
SMILESCC1CCC(Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3cc(C(=O)NS(=O)(=O)N(C)C)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C29H38ClN7O4S/c1-18-7-9-19(10-8-18)17-37-27-22(33-29(37)36-11-12-41-25-6-4-5-24(25)36)14-23(28(38)34-42(39,40)35(2)3)32-26(27)20-13-21(30)16-31-15-20/h13-16,18-19,24-25H,4-12,17H2,1-3H3,(H,34,38)/t18?,19?,24-,25-/m1/s1
InChIKeyIADFONFJBQGQSB-XNYQNIHDSA-N
XLogP4.27
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.19
LogP ≤ 54.27
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)-N-(dimethylsulfamoyl)-3-[(4-methylcyclohexyl)methyl]imidazo[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)-N-(dimethylsulfamoyl)-3-[(4-methylcyclohexyl)methyl]imidazo[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)-N-(dimethylsulfamoyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxamide (CID 90236015) is 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-N-(dimethylsulfamoyl)-3-[(4-methylcyclohexyl)methyl]imidazo[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)-N-(dimethylsulfamoyl)-3-[(4-methylcyclohexyl)methyl]imidazo[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)-N-(dimethylsulfamoyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxamide is CC1CCC(Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3cc(C(=O)NS(=O)(=O)N(C)C)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)-N-(dimethylsulfamoyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxamide?
The InChIKey is IADFONFJBQGQSB-XNYQNIHDSA-N. The full InChI is InChI=1S/C29H38ClN7O4S/c1-18-7-9-19(10-8-18)17-37-27-22(33-29(37)36-11-12-41-25-6-4-5-24(25)36)14-23(28(38)34-42(39,40)35(2)3)32-26(27)20-13-21(30)16-31-15-20/h13-16,18-19,24-25H,4-12,17H2,1-3H3,(H,34,38)/t18?,19?,24-,25-/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)-N-(dimethylsulfamoyl)-3-[(4-methylcyclohexyl)methyl]imidazo[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)-N-(dimethylsulfamoyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxamide has a molecular weight of 616.19 g/mol, XLogP of 4.27, 7 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)-N-(dimethylsulfamoyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxamide is sourced from PubChem (CID 90236015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).