4-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecane-4-carbonyl]benzonitrile

C22H28N4O2 — CID 72845478

IUPAC4-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecane-4-carbonyl]benzonitrile
SMILESCN1CCN(C(=O)c2ccc(C#N)cc2)CC12CCC(=O)N(CC1CC1)CC2
InChIInChI=1S/C22H28N4O2/c1-24-12-13-26(21(28)19-6-4-17(14-23)5-7-19)16-22(24)9-8-20(27)25(11-10-22)15-18-2-3-18/h4-7,18H,2-3,8-13,15-16H2,1H3
InChIKeyVRZRYFCZILKJBG-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.11
Rot. Bonds3

About 4-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecane-4-carbonyl]benzonitrile

4-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecane-4-carbonyl]benzonitrile (PubChem CID 72845478) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 4-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecane-4-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecane-4-carbonyl]benzonitrile
PubChem CID72845478
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name4-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecane-4-carbonyl]benzonitrile
SMILESCN1CCN(C(=O)c2ccc(C#N)cc2)CC12CCC(=O)N(CC1CC1)CC2
InChIInChI=1S/C22H28N4O2/c1-24-12-13-26(21(28)19-6-4-17(14-23)5-7-19)16-22(24)9-8-20(27)25(11-10-22)15-18-2-3-18/h4-7,18H,2-3,8-13,15-16H2,1H3
InChIKeyVRZRYFCZILKJBG-UHFFFAOYSA-N
XLogP2.11
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecane-4-carbonyl]benzonitrile with MolForge

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Related Compounds

(6R)-10-(cyclopropylmethyl)-1-methyl-4-(1-methylpyrazole-4-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97191565
(6R)-10-(cyclopropylmethyl)-1-methyl-4-(pyridine-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97121140
10-(cyclopropylmethyl)-1-methyl-4-(1H-pyrrole-2-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72845672
(6S)-10-(cyclopropylmethyl)-4-(2,4-dimethylpyrimidine-5-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97200483
(6S)-10-(cyclopropylmethyl)-4-(2,5-dimethylfuran-3-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97195951
10-(cyclopropylmethyl)-1-methyl-4-(6-oxo-1H-pyrazine-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72898045
2-[[(6R)-10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile
CID 100905466
N-cyclopentyl-10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecane-4-carboxamide
CID 70725318
10-(cyclopropylmethyl)-4-(3-ethoxypropanoyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72878417
2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile
CID 70737212
(6S)-4-(3-chloro-4-methylbenzoyl)-10-ethyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97203698
2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 70788738

Frequently Asked Questions

What is the IUPAC name of 4-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecane-4-carbonyl]benzonitrile?
The IUPAC name of 4-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecane-4-carbonyl]benzonitrile (CID 72845478) is 4-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecane-4-carbonyl]benzonitrile.
What is the SMILES notation for 4-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecane-4-carbonyl]benzonitrile?
The canonical SMILES for 4-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecane-4-carbonyl]benzonitrile is CN1CCN(C(=O)c2ccc(C#N)cc2)CC12CCC(=O)N(CC1CC1)CC2.
What is the InChIKey of 4-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecane-4-carbonyl]benzonitrile?
The InChIKey is VRZRYFCZILKJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-24-12-13-26(21(28)19-6-4-17(14-23)5-7-19)16-22(24)9-8-20(27)25(11-10-22)15-18-2-3-18/h4-7,18H,2-3,8-13,15-16H2,1H3.
What are the key properties of 4-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecane-4-carbonyl]benzonitrile?
4-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecane-4-carbonyl]benzonitrile has a molecular weight of 380.49 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecane-4-carbonyl]benzonitrile is sourced from PubChem (CID 72845478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).