2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-dimethoxyisoquinolin-1-one

C31H44N2O5 — CID 139375613

IUPAC2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-dimethoxyisoquinolin-1-one
SMILESCOc1cc2ccn(CC3(O)CCN(C(=O)[C@H](C)CC4CCCCC4)CC34CCCC4)c(=O)c2cc1OC
InChIInChI=1S/C31H44N2O5/c1-22(17-23-9-5-4-6-10-23)28(34)33-16-14-31(36,30(20-33)12-7-8-13-30)21-32-15-11-24-18-26(37-2)27(38-3)19-25(24)29(32)35/h11,15,18-19,22-23,36H,4-10,12-14,16-17,20-21H2,1-3H3/t22-,31?/m1/s1
InChIKeyJORPLWVZALZASZ-HJZHLRNFSA-N
MW524.70 g/mol
LogP5.15
Rot. Bonds7

About 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-dimethoxyisoquinolin-1-one

2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-dimethoxyisoquinolin-1-one (PubChem CID 139375613) has the molecular formula C31H44N2O5 and a molecular weight of 524.70 g/mol. Its IUPAC name is 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-dimethoxyisoquinolin-1-one.

Molecular Properties

Compound Name2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-dimethoxyisoquinolin-1-one
PubChem CID139375613
Molecular FormulaC31H44N2O5
Molecular Weight524.70 g/mol
Exact Mass524.33
IUPAC Name2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-dimethoxyisoquinolin-1-one
SMILESCOc1cc2ccn(CC3(O)CCN(C(=O)[C@H](C)CC4CCCCC4)CC34CCCC4)c(=O)c2cc1OC
InChIInChI=1S/C31H44N2O5/c1-22(17-23-9-5-4-6-10-23)28(34)33-16-14-31(36,30(20-33)12-7-8-13-30)21-32-15-11-24-18-26(37-2)27(38-3)19-25(24)29(32)35/h11,15,18-19,22-23,36H,4-10,12-14,16-17,20-21H2,1-3H3/t22-,31?/m1/s1
InChIKeyJORPLWVZALZASZ-HJZHLRNFSA-N
XLogP5.15
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-6,7-dimethoxyisoquinolin-1-one?
The IUPAC name of 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-dimethoxyisoquinolin-1-one (CID 139375613) is 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-dimethoxyisoquinolin-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]-6,7-dimethoxyisoquinolin-1-one?
The canonical SMILES for 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-dimethoxyisoquinolin-1-one is COc1cc2ccn(CC3(O)CCN(C(=O)[C@H](C)CC4CCCCC4)CC34CCCC4)c(=O)c2cc1OC.
What is the InChIKey of 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-dimethoxyisoquinolin-1-one?
The InChIKey is JORPLWVZALZASZ-HJZHLRNFSA-N. The full InChI is InChI=1S/C31H44N2O5/c1-22(17-23-9-5-4-6-10-23)28(34)33-16-14-31(36,30(20-33)12-7-8-13-30)21-32-15-11-24-18-26(37-2)27(38-3)19-25(24)29(32)35/h11,15,18-19,22-23,36H,4-10,12-14,16-17,20-21H2,1-3H3/t22-,31?/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]-6,7-dimethoxyisoquinolin-1-one?
2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-dimethoxyisoquinolin-1-one has a molecular weight of 524.70 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]-6,7-dimethoxyisoquinolin-1-one is sourced from PubChem (CID 139375613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).