2-(3-methylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

C21H30N2O2 — CID 45198587

IUPAC2-(3-methylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESCc1cccc(CN2CCCC3(CCN(C(=O)CC(C)C)C3)C2=O)c1
InChIInChI=1S/C21H30N2O2/c1-16(2)12-19(24)23-11-9-21(15-23)8-5-10-22(20(21)25)14-18-7-4-6-17(3)13-18/h4,6-7,13,16H,5,8-12,14-15H2,1-3H3
InChIKeyCVROBMDBHSKMPG-UHFFFAOYSA-N
MW342.48 g/mol
LogP3.38
Rot. Bonds4

About 2-(3-methylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

2-(3-methylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 45198587) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 2-(3-methylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name2-(3-methylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
PubChem CID45198587
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name2-(3-methylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESCc1cccc(CN2CCCC3(CCN(C(=O)CC(C)C)C3)C2=O)c1
InChIInChI=1S/C21H30N2O2/c1-16(2)12-19(24)23-11-9-21(15-23)8-5-10-22(20(21)25)14-18-7-4-6-17(3)13-18/h4,6-7,13,16H,5,8-12,14-15H2,1-3H3
InChIKeyCVROBMDBHSKMPG-UHFFFAOYSA-N
XLogP3.38
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-butanoyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45179241
(5R)-2-[(3-methylphenyl)methyl]-7-(2-methylpropanoyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97451547
2-(cyclopropanecarbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45245252
(5R)-2-(3-methylbutanoyl)-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 42392580
(5R)-7-[(3-methylphenyl)methyl]-2-(2-pyrazol-1-ylacetyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42463064
2-(2-butoxyacetyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 119060112
N-tert-butyl-7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
CID 45222420
(5R)-N-tert-butyl-7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
CID 25447593
2-[(3-methylphenyl)methyl]-7-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131642620
7-[(3-methoxyphenyl)methyl]-2-(4-methylpentanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45226503
7-[(3-methylphenyl)methyl]-2-(6-oxo-1H-pyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 56913568
(5S)-7-[(3-methylphenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42474387

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of 2-(3-methylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one (CID 45198587) is 2-(3-methylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for 2-(3-methylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for 2-(3-methylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one is Cc1cccc(CN2CCCC3(CCN(C(=O)CC(C)C)C3)C2=O)c1.
What is the InChIKey of 2-(3-methylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is CVROBMDBHSKMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-16(2)12-19(24)23-11-9-21(15-23)8-5-10-22(20(21)25)14-18-7-4-6-17(3)13-18/h4,6-7,13,16H,5,8-12,14-15H2,1-3H3.
What are the key properties of 2-(3-methylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
2-(3-methylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 342.48 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 45198587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).