(5S,9S)-7-(cyclopent-3-ene-1-carbonyl)-9-phenyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one

C22H26N2O2 — CID 97471930

IUPAC(5S,9S)-7-(cyclopent-3-ene-1-carbonyl)-9-phenyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
SMILESC=CCN1CC[C@]2(CN(C(=O)C3CC=CC3)C[C@H]2c2ccccc2)C1=O
InChIInChI=1S/C22H26N2O2/c1-2-13-23-14-12-22(21(23)26)16-24(20(25)18-10-6-7-11-18)15-19(22)17-8-4-3-5-9-17/h2-9,18-19H,1,10-16H2/t19-,22+/m0/s1
InChIKeyBKUUKPORTNBDGD-SIKLNZKXSA-N
MW350.46 g/mol
LogP2.98
Rot. Bonds4

About (5S,9S)-7-(cyclopent-3-ene-1-carbonyl)-9-phenyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one

(5S,9S)-7-(cyclopent-3-ene-1-carbonyl)-9-phenyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 97471930) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (5S,9S)-7-(cyclopent-3-ene-1-carbonyl)-9-phenyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S,9S)-7-(cyclopent-3-ene-1-carbonyl)-9-phenyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID97471930
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(5S,9S)-7-(cyclopent-3-ene-1-carbonyl)-9-phenyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
SMILESC=CCN1CC[C@]2(CN(C(=O)C3CC=CC3)C[C@H]2c2ccccc2)C1=O
InChIInChI=1S/C22H26N2O2/c1-2-13-23-14-12-22(21(23)26)16-24(20(25)18-10-6-7-11-18)15-19(22)17-8-4-3-5-9-17/h2-9,18-19H,1,10-16H2/t19-,22+/m0/s1
InChIKeyBKUUKPORTNBDGD-SIKLNZKXSA-N
XLogP2.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.98
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

(5R,9R)-9-phenyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;hydrochloride
CID 155836199
(5S,9S)-7-(3,3-difluorocyclobutanecarbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688271
(5S,9S)-7-[(1-methylpyrazol-4-yl)methyl]-9-phenyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155834091
(5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97471715
(5S,9S)-2-ethyl-9-phenyl-7-(thiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97471900
(5S,9S)-9-methyl-2-prop-2-enyl-7-[3-(1H-pyrrol-2-yl)propanoyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 131688296
(5S,9S)-7-(6-chloropyridine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688273
7-(5-methylthiophene-2-carbonyl)-2-prop-2-enyl-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131672750
(5S,9S)-7-(3-methoxypyridine-4-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688267
(5S,9S)-2-methyl-9-phenyl-7-(pyridine-4-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97471880
(5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155852093
(4R,5S)-2-methyl-7-[(3S)-oxolane-3-carbonyl]-4-phenyl-2,7-diazaspiro[4.4]nonan-1-one
CID 98777017

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-7-(cyclopent-3-ene-1-carbonyl)-9-phenyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S,9S)-7-(cyclopent-3-ene-1-carbonyl)-9-phenyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one (CID 97471930) is (5S,9S)-7-(cyclopent-3-ene-1-carbonyl)-9-phenyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S,9S)-7-(cyclopent-3-ene-1-carbonyl)-9-phenyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S,9S)-7-(cyclopent-3-ene-1-carbonyl)-9-phenyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one is C=CCN1CC[C@]2(CN(C(=O)C3CC=CC3)C[C@H]2c2ccccc2)C1=O.
What is the InChIKey of (5S,9S)-7-(cyclopent-3-ene-1-carbonyl)-9-phenyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is BKUUKPORTNBDGD-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-2-13-23-14-12-22(21(23)26)16-24(20(25)18-10-6-7-11-18)15-19(22)17-8-4-3-5-9-17/h2-9,18-19H,1,10-16H2/t19-,22+/m0/s1.
What are the key properties of (5S,9S)-7-(cyclopent-3-ene-1-carbonyl)-9-phenyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one?
(5S,9S)-7-(cyclopent-3-ene-1-carbonyl)-9-phenyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 350.46 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-7-(cyclopent-3-ene-1-carbonyl)-9-phenyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 97471930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).