(3S,4R,6R)-4-hydroxy-2-methyl-3-phenyl-8-(3-propyl-1,2-oxazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-1-one

C23H29N3O4 — CID 155988594

IUPAC(3S,4R,6R)-4-hydroxy-2-methyl-3-phenyl-8-(3-propyl-1,2-oxazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-1-one
SMILESCCCc1cc(C(=O)N2CCC[C@@]3(C[C@@H](O)[C@H](c4ccccc4)N(C)C3=O)C2)on1
InChIInChI=1S/C23H29N3O4/c1-3-8-17-13-19(30-24-17)21(28)26-12-7-11-23(15-26)14-18(27)20(25(2)22(23)29)16-9-5-4-6-10-16/h4-6,9-10,13,18,20,27H,3,7-8,11-12,14-15H2,1-2H3/t18-,20+,23-/m1/s1
InChIKeyWLPVGCJKWRJWOM-QMHWCDLVSA-N
MW411.50 g/mol
LogP2.81
Rot. Bonds4

About (3S,4R,6R)-4-hydroxy-2-methyl-3-phenyl-8-(3-propyl-1,2-oxazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-1-one

(3S,4R,6R)-4-hydroxy-2-methyl-3-phenyl-8-(3-propyl-1,2-oxazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-1-one (PubChem CID 155988594) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is (3S,4R,6R)-4-hydroxy-2-methyl-3-phenyl-8-(3-propyl-1,2-oxazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name(3S,4R,6R)-4-hydroxy-2-methyl-3-phenyl-8-(3-propyl-1,2-oxazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-1-one
PubChem CID155988594
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name(3S,4R,6R)-4-hydroxy-2-methyl-3-phenyl-8-(3-propyl-1,2-oxazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-1-one
SMILESCCCc1cc(C(=O)N2CCC[C@@]3(C[C@@H](O)[C@H](c4ccccc4)N(C)C3=O)C2)on1
InChIInChI=1S/C23H29N3O4/c1-3-8-17-13-19(30-24-17)21(28)26-12-7-11-23(15-26)14-18(27)20(25(2)22(23)29)16-9-5-4-6-10-16/h4-6,9-10,13,18,20,27H,3,7-8,11-12,14-15H2,1-2H3/t18-,20+,23-/m1/s1
InChIKeyWLPVGCJKWRJWOM-QMHWCDLVSA-N
XLogP2.81
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(3S,4R,6S)-2-[(3-fluorophenyl)methyl]-8-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one
CID 155988559
(3S,4R)-4-hydroxy-2-methyl-9-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one
CID 110160595
N-cyclohexyl-2-[(3S,4R,6R)-4-hydroxy-2-methyl-1-oxo-3-phenyl-2,8-diazaspiro[5.5]undecan-8-yl]-N-methylacetamide
CID 155988476
(3S,4R)-4-hydroxy-9-(2-methoxyacetyl)-2-methyl-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one
CID 110160576
[3-(2-methylpropyl)-1,2-oxazol-5-yl]-[(4R)-4-phenylazepan-1-yl]methanone
CID 97147383
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 155499872
2-(3-phenyl-1,2-oxazole-4-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
CID 72879896
(5S)-2-(3-phenyl-1,2-oxazole-4-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
CID 97128119
(5S)-2-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97126698
(3-hydroxy-3-methylpiperidin-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone
CID 115874476
[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 97149583

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-4-hydroxy-2-methyl-3-phenyl-8-(3-propyl-1,2-oxazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-1-one?
The IUPAC name of (3S,4R,6R)-4-hydroxy-2-methyl-3-phenyl-8-(3-propyl-1,2-oxazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-1-one (CID 155988594) is (3S,4R,6R)-4-hydroxy-2-methyl-3-phenyl-8-(3-propyl-1,2-oxazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for (3S,4R,6R)-4-hydroxy-2-methyl-3-phenyl-8-(3-propyl-1,2-oxazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for (3S,4R,6R)-4-hydroxy-2-methyl-3-phenyl-8-(3-propyl-1,2-oxazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-1-one is CCCc1cc(C(=O)N2CCC[C@@]3(C[C@@H](O)[C@H](c4ccccc4)N(C)C3=O)C2)on1.
What is the InChIKey of (3S,4R,6R)-4-hydroxy-2-methyl-3-phenyl-8-(3-propyl-1,2-oxazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-1-one?
The InChIKey is WLPVGCJKWRJWOM-QMHWCDLVSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-3-8-17-13-19(30-24-17)21(28)26-12-7-11-23(15-26)14-18(27)20(25(2)22(23)29)16-9-5-4-6-10-16/h4-6,9-10,13,18,20,27H,3,7-8,11-12,14-15H2,1-2H3/t18-,20+,23-/m1/s1.
What are the key properties of (3S,4R,6R)-4-hydroxy-2-methyl-3-phenyl-8-(3-propyl-1,2-oxazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-1-one?
(3S,4R,6R)-4-hydroxy-2-methyl-3-phenyl-8-(3-propyl-1,2-oxazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-1-one has a molecular weight of 411.50 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R)-4-hydroxy-2-methyl-3-phenyl-8-(3-propyl-1,2-oxazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 155988594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).