2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]-4,6-dimethylpyridine-3-carbonitrile

C22H31N5O — CID 70788738

IUPAC2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCN(C)C3(CCC(=O)N(CC4CC4)CC3)C2)n1
InChIInChI=1S/C22H31N5O/c1-16-12-17(2)24-21(19(16)13-23)27-11-10-25(3)22(15-27)7-6-20(28)26(9-8-22)14-18-4-5-18/h12,18H,4-11,14-15H2,1-3H3
InChIKeyDXBTYXPSFBUNBZ-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.48
Rot. Bonds3

About 2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]-4,6-dimethylpyridine-3-carbonitrile

2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 70788738) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID70788738
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCN(C)C3(CCC(=O)N(CC4CC4)CC3)C2)n1
InChIInChI=1S/C22H31N5O/c1-16-12-17(2)24-21(19(16)13-23)27-11-10-25(3)22(15-27)7-6-20(28)26(9-8-22)14-18-4-5-18/h12,18H,4-11,14-15H2,1-3H3
InChIKeyDXBTYXPSFBUNBZ-UHFFFAOYSA-N
XLogP2.48
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]-4,6-dimethylpyridine-3-carbonitrile (CID 70788738) is 2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(N2CCN(C)C3(CCC(=O)N(CC4CC4)CC3)C2)n1.
What is the InChIKey of 2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is DXBTYXPSFBUNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-16-12-17(2)24-21(19(16)13-23)27-11-10-25(3)22(15-27)7-6-20(28)26(9-8-22)14-18-4-5-18/h12,18H,4-11,14-15H2,1-3H3.
What are the key properties of 2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]-4,6-dimethylpyridine-3-carbonitrile?
2-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 381.52 g/mol, XLogP of 2.48, 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]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 70788738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).