2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile

C20H27N5O — CID 70737212

IUPAC2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile
SMILESCN1CCN(c2ncccc2C#N)CC12CCC(=O)N(CC1CC1)CC2
InChIInChI=1S/C20H27N5O/c1-23-11-12-25(19-17(13-21)3-2-9-22-19)15-20(23)7-6-18(26)24(10-8-20)14-16-4-5-16/h2-3,9,16H,4-8,10-12,14-15H2,1H3
InChIKeyLABXAMLIHWGTLQ-UHFFFAOYSA-N
MW353.47 g/mol
LogP1.87
Rot. Bonds3

About 2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile

2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile (PubChem CID 70737212) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile
PubChem CID70737212
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile
SMILESCN1CCN(c2ncccc2C#N)CC12CCC(=O)N(CC1CC1)CC2
InChIInChI=1S/C20H27N5O/c1-23-11-12-25(19-17(13-21)3-2-9-22-19)15-20(23)7-6-18(26)24(10-8-20)14-16-4-5-16/h2-3,9,16H,4-8,10-12,14-15H2,1H3
InChIKeyLABXAMLIHWGTLQ-UHFFFAOYSA-N
XLogP1.87
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

(6S)-10-(cyclopropylmethyl)-1-methyl-4-pyrimidin-2-yl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97127057
2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 70788738
2-[[(6R)-10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile
CID 100905466
(6S)-10-(cyclopropylmethyl)-1-methyl-4-pyridin-4-yl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97114072
(6S)-10-(cyclopropylmethyl)-1-methyl-4-(2-methylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97187948
(6R)-10-(cyclopropylmethyl)-1-methyl-4-(2-methyl-4-pyridinyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 100899695
(6R)-10-(cyclopropylmethyl)-4-(4,6-dimethylpyrimidin-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 100900253
4-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecane-4-carbonyl]benzonitrile
CID 72845478
(6R)-10-(cyclopropylmethyl)-1-methyl-4-(pyridine-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97121140
(6S)-10-(cyclopropylmethyl)-4-cyclopropylsulfonyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97195348
(6S)-10-(cyclopropylmethyl)-4-(3-imidazol-1-ylpropyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97113864
(6R)-10-(cyclopropylmethyl)-1-methyl-4-(1-methylpyrazole-4-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97191565

Frequently Asked Questions

What is the IUPAC name of 2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile (CID 70737212) is 2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile is CN1CCN(c2ncccc2C#N)CC12CCC(=O)N(CC1CC1)CC2.
What is the InChIKey of 2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile?
The InChIKey is LABXAMLIHWGTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-23-11-12-25(19-17(13-21)3-2-9-22-19)15-20(23)7-6-18(26)24(10-8-20)14-16-4-5-16/h2-3,9,16H,4-8,10-12,14-15H2,1H3.
What are the key properties of 2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile?
2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile has a molecular weight of 353.47 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 70737212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).