(3S,4R)-4-hydroxy-9-(6-methylpyridine-2-carbonyl)-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one

C22H25N3O3 — CID 110160682

IUPAC(3S,4R)-4-hydroxy-9-(6-methylpyridine-2-carbonyl)-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1cccc(C(=O)N2CCC3(CC2)C[C@@H](O)[C@H](c2ccccc2)NC3=O)n1
InChIInChI=1S/C22H25N3O3/c1-15-6-5-9-17(23-15)20(27)25-12-10-22(11-13-25)14-18(26)19(24-21(22)28)16-7-3-2-4-8-16/h2-9,18-19,26H,10-14H2,1H3,(H,24,28)/t18-,19+/m1/s1
InChIKeyHGBVGQVZKHWTQF-MOPGFXCFSA-N
MW379.46 g/mol
LogP2.23
Rot. Bonds2

About (3S,4R)-4-hydroxy-9-(6-methylpyridine-2-carbonyl)-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one

(3S,4R)-4-hydroxy-9-(6-methylpyridine-2-carbonyl)-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 110160682) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (3S,4R)-4-hydroxy-9-(6-methylpyridine-2-carbonyl)-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name(3S,4R)-4-hydroxy-9-(6-methylpyridine-2-carbonyl)-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID110160682
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(3S,4R)-4-hydroxy-9-(6-methylpyridine-2-carbonyl)-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1cccc(C(=O)N2CCC3(CC2)C[C@@H](O)[C@H](c2ccccc2)NC3=O)n1
InChIInChI=1S/C22H25N3O3/c1-15-6-5-9-17(23-15)20(27)25-12-10-22(11-13-25)14-18(26)19(24-21(22)28)16-7-3-2-4-8-16/h2-9,18-19,26H,10-14H2,1H3,(H,24,28)/t18-,19+/m1/s1
InChIKeyHGBVGQVZKHWTQF-MOPGFXCFSA-N
XLogP2.23
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-hydroxy-9-(6-methylpyridine-2-carbonyl)-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of (3S,4R)-4-hydroxy-9-(6-methylpyridine-2-carbonyl)-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one (CID 110160682) is (3S,4R)-4-hydroxy-9-(6-methylpyridine-2-carbonyl)-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for (3S,4R)-4-hydroxy-9-(6-methylpyridine-2-carbonyl)-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for (3S,4R)-4-hydroxy-9-(6-methylpyridine-2-carbonyl)-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one is Cc1cccc(C(=O)N2CCC3(CC2)C[C@@H](O)[C@H](c2ccccc2)NC3=O)n1.
What is the InChIKey of (3S,4R)-4-hydroxy-9-(6-methylpyridine-2-carbonyl)-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is HGBVGQVZKHWTQF-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-15-6-5-9-17(23-15)20(27)25-12-10-22(11-13-25)14-18(26)19(24-21(22)28)16-7-3-2-4-8-16/h2-9,18-19,26H,10-14H2,1H3,(H,24,28)/t18-,19+/m1/s1.
What are the key properties of (3S,4R)-4-hydroxy-9-(6-methylpyridine-2-carbonyl)-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one?
(3S,4R)-4-hydroxy-9-(6-methylpyridine-2-carbonyl)-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 379.46 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-hydroxy-9-(6-methylpyridine-2-carbonyl)-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 110160682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).