(3S,4R)-9-(1-acetylpiperidine-4-carbonyl)-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one

C23H31N3O4 — CID 110160656

IUPAC(3S,4R)-9-(1-acetylpiperidine-4-carbonyl)-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one
SMILESCC(=O)N1CCC(C(=O)N2CCC3(CC2)C[C@@H](O)[C@H](c2ccccc2)NC3=O)CC1
InChIInChI=1S/C23H31N3O4/c1-16(27)25-11-7-18(8-12-25)21(29)26-13-9-23(10-14-26)15-19(28)20(24-22(23)30)17-5-3-2-4-6-17/h2-6,18-20,28H,7-15H2,1H3,(H,24,30)/t19-,20+/m1/s1
InChIKeyVHMIWVJNXABDHE-UXHICEINSA-N
MW413.52 g/mol
LogP1.48
Rot. Bonds2

About (3S,4R)-9-(1-acetylpiperidine-4-carbonyl)-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one

(3S,4R)-9-(1-acetylpiperidine-4-carbonyl)-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 110160656) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is (3S,4R)-9-(1-acetylpiperidine-4-carbonyl)-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name(3S,4R)-9-(1-acetylpiperidine-4-carbonyl)-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID110160656
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name(3S,4R)-9-(1-acetylpiperidine-4-carbonyl)-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one
SMILESCC(=O)N1CCC(C(=O)N2CCC3(CC2)C[C@@H](O)[C@H](c2ccccc2)NC3=O)CC1
InChIInChI=1S/C23H31N3O4/c1-16(27)25-11-7-18(8-12-25)21(29)26-13-9-23(10-14-26)15-19(28)20(24-22(23)30)17-5-3-2-4-6-17/h2-6,18-20,28H,7-15H2,1H3,(H,24,30)/t19-,20+/m1/s1
InChIKeyVHMIWVJNXABDHE-UXHICEINSA-N
XLogP1.48
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-hydroxy-9-(6-methylpyridine-2-carbonyl)-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one
CID 110160682
(3S,4R)-4-hydroxy-9-[2-(oxan-4-yl)acetyl]-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one
CID 110160685
2-[(3S,4R)-4-hydroxy-1-oxo-3-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]acetamide
CID 110160674
(3S,4R)-4-hydroxy-9-morpholin-4-ylsulfonyl-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one
CID 110160637
(3S,4R)-9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one
CID 110160658
(3S,4R,6R)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one
CID 155988562
(2S)-2-amino-5-[(3S,4R,6R)-4-hydroxy-1-oxo-3-phenyl-2,8-diazaspiro[5.5]undecan-8-yl]-5-oxopentanamide
CID 155996008
1'-(1-acetylpiperidine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734267
(1-methylpiperidin-4-yl)-(4-phenylpiperidin-1-yl)methanone
CID 91806523
(3S,4R,6S)-4-hydroxy-3-phenyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one
CID 155988433
1-[4-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9152764
7-acetyl-2-(cyclopropylmethyl)-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one
CID 131663739

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-9-(1-acetylpiperidine-4-carbonyl)-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of (3S,4R)-9-(1-acetylpiperidine-4-carbonyl)-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one (CID 110160656) is (3S,4R)-9-(1-acetylpiperidine-4-carbonyl)-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for (3S,4R)-9-(1-acetylpiperidine-4-carbonyl)-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for (3S,4R)-9-(1-acetylpiperidine-4-carbonyl)-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one is CC(=O)N1CCC(C(=O)N2CCC3(CC2)C[C@@H](O)[C@H](c2ccccc2)NC3=O)CC1.
What is the InChIKey of (3S,4R)-9-(1-acetylpiperidine-4-carbonyl)-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is VHMIWVJNXABDHE-UXHICEINSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-16(27)25-11-7-18(8-12-25)21(29)26-13-9-23(10-14-26)15-19(28)20(24-22(23)30)17-5-3-2-4-6-17/h2-6,18-20,28H,7-15H2,1H3,(H,24,30)/t19-,20+/m1/s1.
What are the key properties of (3S,4R)-9-(1-acetylpiperidine-4-carbonyl)-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one?
(3S,4R)-9-(1-acetylpiperidine-4-carbonyl)-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 413.52 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-9-(1-acetylpiperidine-4-carbonyl)-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 110160656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).