(3S,4R)-9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one

C22H28N4O3 — CID 110160658

IUPAC(3S,4R)-9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1n[nH]c(C)c1CC(=O)N1CCC2(CC1)C[C@@H](O)[C@H](c1ccccc1)NC2=O
InChIInChI=1S/C22H28N4O3/c1-14-17(15(2)25-24-14)12-19(28)26-10-8-22(9-11-26)13-18(27)20(23-21(22)29)16-6-4-3-5-7-16/h3-7,18,20,27H,8-13H2,1-2H3,(H,23,29)(H,24,25)/t18-,20+/m1/s1
InChIKeyAULJWKOQRHNKJC-QUCCMNQESA-N
MW396.49 g/mol
LogP1.80
Rot. Bonds3

About (3S,4R)-9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one

(3S,4R)-9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 110160658) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (3S,4R)-9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name(3S,4R)-9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID110160658
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(3S,4R)-9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1n[nH]c(C)c1CC(=O)N1CCC2(CC1)C[C@@H](O)[C@H](c1ccccc1)NC2=O
InChIInChI=1S/C22H28N4O3/c1-14-17(15(2)25-24-14)12-19(28)26-10-8-22(9-11-26)13-18(27)20(23-21(22)29)16-6-4-3-5-7-16/h3-7,18,20,27H,8-13H2,1-2H3,(H,23,29)(H,24,25)/t18-,20+/m1/s1
InChIKeyAULJWKOQRHNKJC-QUCCMNQESA-N
XLogP1.80
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of (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) is (3S,4R)-9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for (3S,4R)-9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for (3S,4R)-9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one is Cc1n[nH]c(C)c1CC(=O)N1CCC2(CC1)C[C@@H](O)[C@H](c1ccccc1)NC2=O.
What is the InChIKey of (3S,4R)-9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is AULJWKOQRHNKJC-QUCCMNQESA-N. The full InChI is InChI=1S/C22H28N4O3/c1-14-17(15(2)25-24-14)12-19(28)26-10-8-22(9-11-26)13-18(27)20(23-21(22)29)16-6-4-3-5-7-16/h3-7,18,20,27H,8-13H2,1-2H3,(H,23,29)(H,24,25)/t18-,20+/m1/s1.
What are the key properties of (3S,4R)-9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one?
(3S,4R)-9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 396.49 g/mol, XLogP of 1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 110160658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).