(5S)-2-[(E)-pent-3-enoyl]-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

C23H32N2O2 — CID 126448713

IUPAC(5S)-2-[(E)-pent-3-enoyl]-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESC/C=C/CC(=O)N1CC[C@@]2(CCCN(Cc3ccc(C(C)C)cc3)C2=O)C1
InChIInChI=1S/C23H32N2O2/c1-4-5-7-21(26)25-15-13-23(17-25)12-6-14-24(22(23)27)16-19-8-10-20(11-9-19)18(2)3/h4-5,8-11,18H,6-7,12-17H2,1-3H3/b5-4+/t23-/m0/s1
InChIKeyZPKMZRBSTYQHSN-OIUIXCLQSA-N
MW368.52 g/mol
LogP4.12
Rot. Bonds5

About (5S)-2-[(E)-pent-3-enoyl]-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

(5S)-2-[(E)-pent-3-enoyl]-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 126448713) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is (5S)-2-[(E)-pent-3-enoyl]-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5S)-2-[(E)-pent-3-enoyl]-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
PubChem CID126448713
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name(5S)-2-[(E)-pent-3-enoyl]-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESC/C=C/CC(=O)N1CC[C@@]2(CCCN(Cc3ccc(C(C)C)cc3)C2=O)C1
InChIInChI=1S/C23H32N2O2/c1-4-5-7-21(26)25-15-13-23(17-25)12-6-14-24(22(23)27)16-19-8-10-20(11-9-19)18(2)3/h4-5,8-11,18H,6-7,12-17H2,1-3H3/b5-4+/t23-/m0/s1
InChIKeyZPKMZRBSTYQHSN-OIUIXCLQSA-N
XLogP4.12
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-pent-3-enoyl-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 171153354
(5R)-2-(3-methylbutanoyl)-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 42392580
(5S)-2-(2-methylpropanoyl)-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 26412240
(5R)-7-[(4-propan-2-ylphenyl)methyl]-2-(pyridine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25309494
(5R)-2-methylsulfonyl-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 25309135
N-ethyl-N-methyl-2-[(5R)-6-oxo-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl]acetamide
CID 126426677
7-[(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfonyl-2,7-diazaspiro[4.5]decan-6-one
CID 45222479
7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 56887747
2-[2-(diethylamino)acetyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 56905387
2-(3-methylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45198587
(5R)-7-[(3,4-difluorophenyl)methyl]-2-(3-methylsulfanylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25459558
7-[(3-methoxyphenyl)methyl]-2-(4-methylpentanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45226503

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(E)-pent-3-enoyl]-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5S)-2-[(E)-pent-3-enoyl]-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one (CID 126448713) is (5S)-2-[(E)-pent-3-enoyl]-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5S)-2-[(E)-pent-3-enoyl]-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5S)-2-[(E)-pent-3-enoyl]-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one is C/C=C/CC(=O)N1CC[C@@]2(CCCN(Cc3ccc(C(C)C)cc3)C2=O)C1.
What is the InChIKey of (5S)-2-[(E)-pent-3-enoyl]-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is ZPKMZRBSTYQHSN-OIUIXCLQSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-4-5-7-21(26)25-15-13-23(17-25)12-6-14-24(22(23)27)16-19-8-10-20(11-9-19)18(2)3/h4-5,8-11,18H,6-7,12-17H2,1-3H3/b5-4+/t23-/m0/s1.
What are the key properties of (5S)-2-[(E)-pent-3-enoyl]-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
(5S)-2-[(E)-pent-3-enoyl]-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 368.52 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(E)-pent-3-enoyl]-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 126448713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).