2-[[(10S)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4-methoxy-3H-isoindol-1-one

C29H42N2O4 — CID 164811192

IUPAC2-[[(10S)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4-methoxy-3H-isoindol-1-one
SMILESCOc1cccc2c1CN(C[C@]1(O)CCN(C(=O)[C@H](C)CC3CCCCC3)CC13CCCC3)C2=O
InChIInChI=1S/C29H42N2O4/c1-21(17-22-9-4-3-5-10-22)26(32)30-16-15-29(34,28(19-30)13-6-7-14-28)20-31-18-24-23(27(31)33)11-8-12-25(24)35-2/h8,11-12,21-22,34H,3-7,9-10,13-20H2,1-2H3/t21-,29-/m1/s1
InChIKeyQWLLCXCTIJTESQ-ONOMSOESSA-N
MW482.67 g/mol
LogP4.78
Rot. Bonds6

About 2-[[(10S)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4-methoxy-3H-isoindol-1-one

2-[[(10S)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4-methoxy-3H-isoindol-1-one (PubChem CID 164811192) has the molecular formula C29H42N2O4 and a molecular weight of 482.67 g/mol. Its IUPAC name is 2-[[(10S)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4-methoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[(10S)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4-methoxy-3H-isoindol-1-one
PubChem CID164811192
Molecular FormulaC29H42N2O4
Molecular Weight482.67 g/mol
Exact Mass482.31
IUPAC Name2-[[(10S)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4-methoxy-3H-isoindol-1-one
SMILESCOc1cccc2c1CN(C[C@]1(O)CCN(C(=O)[C@H](C)CC3CCCCC3)CC13CCCC3)C2=O
InChIInChI=1S/C29H42N2O4/c1-21(17-22-9-4-3-5-10-22)26(32)30-16-15-29(34,28(19-30)13-6-7-14-28)20-31-18-24-23(27(31)33)11-8-12-25(24)35-2/h8,11-12,21-22,34H,3-7,9-10,13-20H2,1-2H3/t21-,29-/m1/s1
InChIKeyQWLLCXCTIJTESQ-ONOMSOESSA-N
XLogP4.78
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(10S)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4-methoxy-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(10S)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4-methoxy-3H-isoindol-1-one?
The IUPAC name of 2-[[(10S)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4-methoxy-3H-isoindol-1-one (CID 164811192) is 2-[[(10S)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4-methoxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[[(10S)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4-methoxy-3H-isoindol-1-one?
The canonical SMILES for 2-[[(10S)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4-methoxy-3H-isoindol-1-one is COc1cccc2c1CN(C[C@]1(O)CCN(C(=O)[C@H](C)CC3CCCCC3)CC13CCCC3)C2=O.
What is the InChIKey of 2-[[(10S)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4-methoxy-3H-isoindol-1-one?
The InChIKey is QWLLCXCTIJTESQ-ONOMSOESSA-N. The full InChI is InChI=1S/C29H42N2O4/c1-21(17-22-9-4-3-5-10-22)26(32)30-16-15-29(34,28(19-30)13-6-7-14-28)20-31-18-24-23(27(31)33)11-8-12-25(24)35-2/h8,11-12,21-22,34H,3-7,9-10,13-20H2,1-2H3/t21-,29-/m1/s1.
What are the key properties of 2-[[(10S)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4-methoxy-3H-isoindol-1-one?
2-[[(10S)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4-methoxy-3H-isoindol-1-one has a molecular weight of 482.67 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(10S)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 164811192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).