2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-1-oxoisoquinoline-4-carboxamide

C32H45N3O4 — CID 139375611

About 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-1-oxoisoquinoline-4-carboxamide

2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-1-oxoisoquinoline-4-carboxamide (PubChem CID 139375611) has the molecular formula C32H45N3O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-1-oxoisoquinoline-4-carboxamide
• PubChem CID: 139375611
• Molecular Formula: C32H45N3O4
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.34
• IUPAC Name: 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-1-oxoisoquinoline-4-carboxamide
• SMILES: C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C)c3ccccc3c2=O)C2(CCCC2)C1
• InChI: InChI=1S/C32H45N3O4/c1-23(19-24-11-5-4-6-12-24)28(36)34-18-17-32(39,31(21-34)15-9-10-16-31)22-35-20-27(29(37)33(2)3)25-13-7-8-14-26(25)30(35)38/h7-8,13-14,20,23-24,39H,4-6,9-12,15-19,21-22H2,1-3H3/t23-,32?/m1/s1
• InChIKey: QXDMBTHESCMDDS-IYOGPWPASA-N
• XLogP: 4.83
• TPSA: 82.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-1-oxoisoquinoline-4-carboxamide?

The IUPAC name of 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-1-oxoisoquinoline-4-carboxamide (CID 139375611) is 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-1-oxoisoquinoline-4-carboxamide.

What is the SMILES notation for 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-1-oxoisoquinoline-4-carboxamide?

The canonical SMILES for 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-1-oxoisoquinoline-4-carboxamide is C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C)c3ccccc3c2=O)C2(CCCC2)C1.

What is the InChIKey of 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-1-oxoisoquinoline-4-carboxamide?

The InChIKey is QXDMBTHESCMDDS-IYOGPWPASA-N. The full InChI is InChI=1S/C32H45N3O4/c1-23(19-24-11-5-4-6-12-24)28(36)34-18-17-32(39,31(21-34)15-9-10-16-31)22-35-20-27(29(37)33(2)3)25-13-7-8-14-26(25)30(35)38/h7-8,13-14,20,23-24,39H,4-6,9-12,15-19,21-22H2,1-3H3/t23-,32?/m1/s1.

What are the key properties of 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-1-oxoisoquinoline-4-carboxamide?

2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-1-oxoisoquinoline-4-carboxamide has a molecular weight of 535.73 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 139375611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).