4-[2-[(2R)-2-hydroxypropyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]benzonitrile

C20H25N3O3 — CID 97128200

IUPAC4-[2-[(2R)-2-hydroxypropyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]benzonitrile
SMILESC[C@@H](O)CN1CC2(CCC1=O)CCN(C(=O)c1ccc(C#N)cc1)CC2
InChIInChI=1S/C20H25N3O3/c1-15(24)13-23-14-20(7-6-18(23)25)8-10-22(11-9-20)19(26)17-4-2-16(12-21)3-5-17/h2-5,15,24H,6-11,13-14H2,1H3/t15-/m1/s1
InChIKeyNTMUHCYOXAYYSA-OAHLLOKOSA-N
MW355.44 g/mol
LogP1.78
Rot. Bonds3

About 4-[2-[(2R)-2-hydroxypropyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]benzonitrile

4-[2-[(2R)-2-hydroxypropyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]benzonitrile (PubChem CID 97128200) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-[2-[(2R)-2-hydroxypropyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2R)-2-hydroxypropyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]benzonitrile
PubChem CID97128200
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name4-[2-[(2R)-2-hydroxypropyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]benzonitrile
SMILESC[C@@H](O)CN1CC2(CCC1=O)CCN(C(=O)c1ccc(C#N)cc1)CC2
InChIInChI=1S/C20H25N3O3/c1-15(24)13-23-14-20(7-6-18(23)25)8-10-22(11-9-20)19(26)17-4-2-16(12-21)3-5-17/h2-5,15,24H,6-11,13-14H2,1H3/t15-/m1/s1
InChIKeyNTMUHCYOXAYYSA-OAHLLOKOSA-N
XLogP1.78
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(2R)-2-hydroxypropyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]benzonitrile with MolForge

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Related Compounds

2-(2-hydroxypropyl)-9-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72926553
4-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzonitrile
CID 22975687
2-(cyclopropylmethyl)-9-(4-hydroxybenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72878667
4-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile
CID 165417513
2-(2-hydroxypropyl)-9-pyrrolidin-1-ylsulfonyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72848200
2-[(2R)-2-hydroxypropyl]-9-(3-phenoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97149071
4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 21025530
2-ethyl-9-(3-oxo-2,4-dihydro-1H-quinoxaline-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72857950
2-ethyl-9-(2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72848278
9-[2-(2-amino-6-oxo-1H-pyrimidin-4-yl)acetyl]-2-[(2S)-2-hydroxypropyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 136803217
4-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecane-4-carbonyl]benzonitrile
CID 72845478
9-benzoyl-2-(cyclobutylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 131680583

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-hydroxypropyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]benzonitrile?
The IUPAC name of 4-[2-[(2R)-2-hydroxypropyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]benzonitrile (CID 97128200) is 4-[2-[(2R)-2-hydroxypropyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]benzonitrile.
What is the SMILES notation for 4-[2-[(2R)-2-hydroxypropyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]benzonitrile?
The canonical SMILES for 4-[2-[(2R)-2-hydroxypropyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]benzonitrile is C[C@@H](O)CN1CC2(CCC1=O)CCN(C(=O)c1ccc(C#N)cc1)CC2.
What is the InChIKey of 4-[2-[(2R)-2-hydroxypropyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]benzonitrile?
The InChIKey is NTMUHCYOXAYYSA-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-15(24)13-23-14-20(7-6-18(23)25)8-10-22(11-9-20)19(26)17-4-2-16(12-21)3-5-17/h2-5,15,24H,6-11,13-14H2,1H3/t15-/m1/s1.
What are the key properties of 4-[2-[(2R)-2-hydroxypropyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]benzonitrile?
4-[2-[(2R)-2-hydroxypropyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]benzonitrile has a molecular weight of 355.44 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-hydroxypropyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]benzonitrile is sourced from PubChem (CID 97128200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).