2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-methoxyisoquinolin-1-one

C30H42N2O4 — CID 139375530

IUPAC2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-methoxyisoquinolin-1-one
SMILESCOc1ccc2ccn(CC3(O)CCN(C(=O)[C@H](C)CC4CCCCC4)CC34CCCC4)c(=O)c2c1
InChIInChI=1S/C30H42N2O4/c1-22(18-23-8-4-3-5-9-23)27(33)32-17-15-30(35,29(20-32)13-6-7-14-29)21-31-16-12-24-10-11-25(36-2)19-26(24)28(31)34/h10-12,16,19,22-23,35H,3-9,13-15,17-18,20-21H2,1-2H3/t22-,30?/m1/s1
InChIKeyZASKUOFSOQURMI-VWRCBCJMSA-N
MW494.68 g/mol
LogP5.14
Rot. Bonds6

About 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-methoxyisoquinolin-1-one

2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-methoxyisoquinolin-1-one (PubChem CID 139375530) has the molecular formula C30H42N2O4 and a molecular weight of 494.68 g/mol. Its IUPAC name is 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-methoxyisoquinolin-1-one.

Molecular Properties

Compound Name2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-methoxyisoquinolin-1-one
PubChem CID139375530
Molecular FormulaC30H42N2O4
Molecular Weight494.68 g/mol
Exact Mass494.31
IUPAC Name2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-methoxyisoquinolin-1-one
SMILESCOc1ccc2ccn(CC3(O)CCN(C(=O)[C@H](C)CC4CCCCC4)CC34CCCC4)c(=O)c2c1
InChIInChI=1S/C30H42N2O4/c1-22(18-23-8-4-3-5-9-23)27(33)32-17-15-30(35,29(20-32)13-6-7-14-29)21-31-16-12-24-10-11-25(36-2)19-26(24)28(31)34/h10-12,16,19,22-23,35H,3-9,13-15,17-18,20-21H2,1-2H3/t22-,30?/m1/s1
InChIKeyZASKUOFSOQURMI-VWRCBCJMSA-N
XLogP5.14
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-methoxyisoquinolin-1-one with MolForge

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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]-7-methoxyisoquinolin-1-one?
The IUPAC name of 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-methoxyisoquinolin-1-one (CID 139375530) is 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-methoxyisoquinolin-1-one.
What is the SMILES notation for 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-methoxyisoquinolin-1-one?
The canonical SMILES for 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-methoxyisoquinolin-1-one is COc1ccc2ccn(CC3(O)CCN(C(=O)[C@H](C)CC4CCCCC4)CC34CCCC4)c(=O)c2c1.
What is the InChIKey of 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-methoxyisoquinolin-1-one?
The InChIKey is ZASKUOFSOQURMI-VWRCBCJMSA-N. The full InChI is InChI=1S/C30H42N2O4/c1-22(18-23-8-4-3-5-9-23)27(33)32-17-15-30(35,29(20-32)13-6-7-14-29)21-31-16-12-24-10-11-25(36-2)19-26(24)28(31)34/h10-12,16,19,22-23,35H,3-9,13-15,17-18,20-21H2,1-2H3/t22-,30?/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]-7-methoxyisoquinolin-1-one?
2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7-methoxyisoquinolin-1-one has a molecular weight of 494.68 g/mol, XLogP of 5.14, 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]-7-methoxyisoquinolin-1-one is sourced from PubChem (CID 139375530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).