(4S)-2-butyl-4-(3-oxopiperazine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one

C23H31N3O3 — CID 95392126

IUPAC(4S)-2-butyl-4-(3-oxopiperazine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
SMILESCCCCN1C(=O)c2ccccc2[C@H](C(=O)N2CCNC(=O)C2)C12CCCCC2
InChIInChI=1S/C23H31N3O3/c1-2-3-14-26-21(28)18-10-6-5-9-17(18)20(23(26)11-7-4-8-12-23)22(29)25-15-13-24-19(27)16-25/h5-6,9-10,20H,2-4,7-8,11-16H2,1H3,(H,24,27)/t20-/m1/s1
InChIKeyBUUXWHGIUXYUQY-HXUWFJFHSA-N
MW397.52 g/mol
LogP2.69
Rot. Bonds4

About (4S)-2-butyl-4-(3-oxopiperazine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one

(4S)-2-butyl-4-(3-oxopiperazine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one (PubChem CID 95392126) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is (4S)-2-butyl-4-(3-oxopiperazine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name(4S)-2-butyl-4-(3-oxopiperazine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
PubChem CID95392126
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name(4S)-2-butyl-4-(3-oxopiperazine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
SMILESCCCCN1C(=O)c2ccccc2[C@H](C(=O)N2CCNC(=O)C2)C12CCCCC2
InChIInChI=1S/C23H31N3O3/c1-2-3-14-26-21(28)18-10-6-5-9-17(18)20(23(26)11-7-4-8-12-23)22(29)25-15-13-24-19(27)16-25/h5-6,9-10,20H,2-4,7-8,11-16H2,1H3,(H,24,27)/t20-/m1/s1
InChIKeyBUUXWHGIUXYUQY-HXUWFJFHSA-N
XLogP2.69
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-2-butyl-4-(3-oxopiperazine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one with MolForge

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Related Compounds

2-butyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
CID 53214404
2-hexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
CID 110457694
2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
CID 71753535
(4R)-4-(azepane-1-carbonyl)-2-(2-methoxyethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
CID 29131120
2-butyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 71708709
(4S)-2-butyl-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 95389797
(4S)-N,2-bis(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39352789
2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cycloheptane]-4-carboxylic acid
CID 110457672
(4S)-N-cyclopropyl-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 29136406
methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate
CID 42651557
(4S)-N-cyclopentyl-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 29134318
3,3-diethyl-2-hexyl-1-oxo-4H-isoquinoline-4-carboxylic acid
CID 110457597

Frequently Asked Questions

What is the IUPAC name of (4S)-2-butyl-4-(3-oxopiperazine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one?
The IUPAC name of (4S)-2-butyl-4-(3-oxopiperazine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one (CID 95392126) is (4S)-2-butyl-4-(3-oxopiperazine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one.
What is the SMILES notation for (4S)-2-butyl-4-(3-oxopiperazine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one?
The canonical SMILES for (4S)-2-butyl-4-(3-oxopiperazine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one is CCCCN1C(=O)c2ccccc2[C@H](C(=O)N2CCNC(=O)C2)C12CCCCC2.
What is the InChIKey of (4S)-2-butyl-4-(3-oxopiperazine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one?
The InChIKey is BUUXWHGIUXYUQY-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-2-3-14-26-21(28)18-10-6-5-9-17(18)20(23(26)11-7-4-8-12-23)22(29)25-15-13-24-19(27)16-25/h5-6,9-10,20H,2-4,7-8,11-16H2,1H3,(H,24,27)/t20-/m1/s1.
What are the key properties of (4S)-2-butyl-4-(3-oxopiperazine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one?
(4S)-2-butyl-4-(3-oxopiperazine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one has a molecular weight of 397.52 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-butyl-4-(3-oxopiperazine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one is sourced from PubChem (CID 95392126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).