3-[[(1-cyclohexyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

C26H31N7O — CID 1171398

IUPAC3-[[(1-cyclohexyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc(CN(Cc3cccnc3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1
InChIInChI=1S/C26H31N7O/c1-18-11-19(2)23-13-21(26(34)28-24(23)12-18)16-32(15-20-7-6-10-27-14-20)17-25-29-30-31-33(25)22-8-4-3-5-9-22/h6-7,10-14,22H,3-5,8-9,15-17H2,1-2H3,(H,28,34)
InChIKeyCFCCHJINBOEXRE-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.23
Rot. Bonds7

About 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[[(1-cyclohexyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 1171398) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(1-cyclohexyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
PubChem CID1171398
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC Name3-[[(1-cyclohexyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc(CN(Cc3cccnc3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1
InChIInChI=1S/C26H31N7O/c1-18-11-19(2)23-13-21(26(34)28-24(23)12-18)16-32(15-20-7-6-10-27-14-20)17-25-29-30-31-33(25)22-8-4-3-5-9-22/h6-7,10-14,22H,3-5,8-9,15-17H2,1-2H3,(H,28,34)
InChIKeyCFCCHJINBOEXRE-UHFFFAOYSA-N
XLogP4.23
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-methylphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1464110
3-[[(1-cyclopentyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1171287
3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1171400
5,7-dimethyl-3-[[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3186304
3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1436706
3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1436702
3-[[(1-cyclopentyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 4688485
3-[[benzyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1170793
3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methylphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3200443
3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1171104
3-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3150269
3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1171412

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 1171398) is 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2cc(CN(Cc3cccnc3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The InChIKey is CFCCHJINBOEXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O/c1-18-11-19(2)23-13-21(26(34)28-24(23)12-18)16-32(15-20-7-6-10-27-14-20)17-25-29-30-31-33(25)22-8-4-3-5-9-22/h6-7,10-14,22H,3-5,8-9,15-17H2,1-2H3,(H,28,34).
What are the key properties of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
3-[[(1-cyclohexyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 457.58 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1171398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).