(5S)-7-[(3-methylphenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

C20H24N4O2 — CID 42474387

IUPAC(5S)-7-[(3-methylphenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCc1cccc(CN2CCC[C@@]3(CCN(C(=O)c4cn[nH]c4)C3)C2=O)c1
InChIInChI=1S/C20H24N4O2/c1-15-4-2-5-16(10-15)13-23-8-3-6-20(19(23)26)7-9-24(14-20)18(25)17-11-21-22-12-17/h2,4-5,10-12H,3,6-9,13-14H2,1H3,(H,21,22)/t20-/m0/s1
InChIKeyXVOMQCIMRSPQDF-FQEVSTJZSA-N
MW352.44 g/mol
LogP2.37
Rot. Bonds3

About (5S)-7-[(3-methylphenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

(5S)-7-[(3-methylphenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 42474387) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (5S)-7-[(3-methylphenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5S)-7-[(3-methylphenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID42474387
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name(5S)-7-[(3-methylphenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCc1cccc(CN2CCC[C@@]3(CCN(C(=O)c4cn[nH]c4)C3)C2=O)c1
InChIInChI=1S/C20H24N4O2/c1-15-4-2-5-16(10-15)13-23-8-3-6-20(19(23)26)7-9-24(14-20)18(25)17-11-21-22-12-17/h2,4-5,10-12H,3,6-9,13-14H2,1H3,(H,21,22)/t20-/m0/s1
InChIKeyXVOMQCIMRSPQDF-FQEVSTJZSA-N
XLogP2.37
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-[(3-methylphenyl)methyl]-2-(6-oxo-1H-pyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 56913568
2-(cyclopropanecarbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45245252
(5R)-2-[(3-methylphenyl)methyl]-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373855
2-butanoyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45179241
2-(3-methylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45198587
(5R)-2-[(3-methylphenyl)methyl]-7-(pyrazine-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97451541
(5R)-2-[(3-methylphenyl)methyl]-7-(thiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373851
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
(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
(5R)-2-[(3-methylphenyl)methyl]-7-(2-methylpropanoyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97451547

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[(3-methylphenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5S)-7-[(3-methylphenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one (CID 42474387) is (5S)-7-[(3-methylphenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5S)-7-[(3-methylphenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5S)-7-[(3-methylphenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one is Cc1cccc(CN2CCC[C@@]3(CCN(C(=O)c4cn[nH]c4)C3)C2=O)c1.
What is the InChIKey of (5S)-7-[(3-methylphenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is XVOMQCIMRSPQDF-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-15-4-2-5-16(10-15)13-23-8-3-6-20(19(23)26)7-9-24(14-20)18(25)17-11-21-22-12-17/h2,4-5,10-12H,3,6-9,13-14H2,1H3,(H,21,22)/t20-/m0/s1.
What are the key properties of (5S)-7-[(3-methylphenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one?
(5S)-7-[(3-methylphenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 352.44 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[(3-methylphenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 42474387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).