2-[[(6R)-10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile

C22H30N4O — CID 100905466

IUPAC2-[[(6R)-10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile
SMILESCN1CCN(Cc2ccccc2C#N)C[C@]12CCC(=O)N(CC1CC1)CC2
InChIInChI=1S/C22H30N4O/c1-24-12-13-25(16-20-5-3-2-4-19(20)14-23)17-22(24)9-8-21(27)26(11-10-22)15-18-6-7-18/h2-5,18H,6-13,15-17H2,1H3/t22-/m1/s1
InChIKeyCIMATBLYXSXDEH-JOCHJYFZSA-N
MW366.51 g/mol
LogP2.47
Rot. Bonds4

About 2-[[(6R)-10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile

2-[[(6R)-10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile (PubChem CID 100905466) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-[[(6R)-10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(6R)-10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile
PubChem CID100905466
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name2-[[(6R)-10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile
SMILESCN1CCN(Cc2ccccc2C#N)C[C@]12CCC(=O)N(CC1CC1)CC2
InChIInChI=1S/C22H30N4O/c1-24-12-13-25(16-20-5-3-2-4-19(20)14-23)17-22(24)9-8-21(27)26(11-10-22)15-18-6-7-18/h2-5,18H,6-13,15-17H2,1H3/t22-/m1/s1
InChIKeyCIMATBLYXSXDEH-JOCHJYFZSA-N
XLogP2.47
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[(6R)-10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile with MolForge

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Related Compounds

2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile
CID 70737212
4-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecane-4-carbonyl]benzonitrile
CID 72845478
(6S)-10-(cyclopropylmethyl)-1-methyl-4-pyrimidin-2-yl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97127057
(6S)-10-(cyclopropylmethyl)-4-(3-imidazol-1-ylpropyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97113864
2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 70788738
(6S)-10-(cyclopropylmethyl)-1-methyl-4-pyridin-4-yl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97114072
(6R)-10-(cyclopropylmethyl)-4-(4,6-dimethylpyrimidin-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 100900253
(6S)-10-(cyclopropylmethyl)-4-cyclopropylsulfonyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97195348
10-(cyclopropylmethyl)-1-methyl-4-(1H-pyrrole-2-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72845672
(6R)-10-(cyclopropylmethyl)-1-methyl-4-(pyridine-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97121140
3-[[(6S)-10-(2-methoxyethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile
CID 97204100
4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 97123528

Frequently Asked Questions

What is the IUPAC name of 2-[[(6R)-10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile?
The IUPAC name of 2-[[(6R)-10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile (CID 100905466) is 2-[[(6R)-10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[(6R)-10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[(6R)-10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile is CN1CCN(Cc2ccccc2C#N)C[C@]12CCC(=O)N(CC1CC1)CC2.
What is the InChIKey of 2-[[(6R)-10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile?
The InChIKey is CIMATBLYXSXDEH-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H30N4O/c1-24-12-13-25(16-20-5-3-2-4-19(20)14-23)17-22(24)9-8-21(27)26(11-10-22)15-18-6-7-18/h2-5,18H,6-13,15-17H2,1H3/t22-/m1/s1.
What are the key properties of 2-[[(6R)-10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile?
2-[[(6R)-10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile has a molecular weight of 366.51 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6R)-10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile is sourced from PubChem (CID 100905466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).