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

C31H42N4O3 — CID 164811210

IUPAC2-[[(10S)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4-pyrazol-1-yl-3H-isoindol-1-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(CN2Cc3c(cccc3-n3cccn3)C2=O)C2(CCCC2)C1
InChIInChI=1S/C31H42N4O3/c1-23(19-24-9-3-2-4-10-24)28(36)33-18-15-31(38,30(21-33)13-5-6-14-30)22-34-20-26-25(29(34)37)11-7-12-27(26)35-17-8-16-32-35/h7-8,11-12,16-17,23-24,38H,2-6,9-10,13-15,18-22H2,1H3/t23-,31-/m1/s1
InChIKeyPHFRIVLCRLFRRJ-SLGOVJDISA-N
MW518.70 g/mol
LogP4.96
Rot. Bonds6

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

2-[[(10S)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4-pyrazol-1-yl-3H-isoindol-1-one (PubChem CID 164811210) has the molecular formula C31H42N4O3 and a molecular weight of 518.70 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-pyrazol-1-yl-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-pyrazol-1-yl-3H-isoindol-1-one
PubChem CID164811210
Molecular FormulaC31H42N4O3
Molecular Weight518.70 g/mol
Exact Mass518.33
IUPAC Name2-[[(10S)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4-pyrazol-1-yl-3H-isoindol-1-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(CN2Cc3c(cccc3-n3cccn3)C2=O)C2(CCCC2)C1
InChIInChI=1S/C31H42N4O3/c1-23(19-24-9-3-2-4-10-24)28(36)33-18-15-31(38,30(21-33)13-5-6-14-30)22-34-20-26-25(29(34)37)11-7-12-27(26)35-17-8-16-32-35/h7-8,11-12,16-17,23-24,38H,2-6,9-10,13-15,18-22H2,1H3/t23-,31-/m1/s1
InChIKeyPHFRIVLCRLFRRJ-SLGOVJDISA-N
XLogP4.96
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.70
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(10S)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4-pyrazol-1-yl-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-pyrazol-1-yl-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-pyrazol-1-yl-3H-isoindol-1-one (CID 164811210) is 2-[[(10S)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4-pyrazol-1-yl-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-pyrazol-1-yl-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-pyrazol-1-yl-3H-isoindol-1-one is C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(CN2Cc3c(cccc3-n3cccn3)C2=O)C2(CCCC2)C1.
What is the InChIKey of 2-[[(10S)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4-pyrazol-1-yl-3H-isoindol-1-one?
The InChIKey is PHFRIVLCRLFRRJ-SLGOVJDISA-N. The full InChI is InChI=1S/C31H42N4O3/c1-23(19-24-9-3-2-4-10-24)28(36)33-18-15-31(38,30(21-33)13-5-6-14-30)22-34-20-26-25(29(34)37)11-7-12-27(26)35-17-8-16-32-35/h7-8,11-12,16-17,23-24,38H,2-6,9-10,13-15,18-22H2,1H3/t23-,31-/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-pyrazol-1-yl-3H-isoindol-1-one?
2-[[(10S)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4-pyrazol-1-yl-3H-isoindol-1-one has a molecular weight of 518.70 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-pyrazol-1-yl-3H-isoindol-1-one is sourced from PubChem (CID 164811210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).