3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one

C23H26N6O2 — CID 1464227

IUPAC3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc(C)c2[nH]c(=O)c(CN(CCO)Cc3nnnn3Cc3ccccc3)cc12
InChIInChI=1S/C23H26N6O2/c1-16-8-9-17(2)22-20(16)12-19(23(31)24-22)14-28(10-11-30)15-21-25-26-27-29(21)13-18-6-4-3-5-7-18/h3-9,12,30H,10-11,13-15H2,1-2H3,(H,24,31)
InChIKeyJKVDVWGTSONZSV-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.17
Rot. Bonds8

About 3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 1464227) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
PubChem CID1464227
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc(C)c2[nH]c(=O)c(CN(CCO)Cc3nnnn3Cc3ccccc3)cc12
InChIInChI=1S/C23H26N6O2/c1-16-8-9-17(2)22-20(16)12-19(23(31)24-22)14-28(10-11-30)15-21-25-26-27-29(21)13-18-6-4-3-5-7-18/h3-9,12,30H,10-11,13-15H2,1-2H3,(H,24,31)
InChIKeyJKVDVWGTSONZSV-UHFFFAOYSA-N
XLogP2.17
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[2-hydroxyethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1464228
3-[[benzyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1463857
3-[[(1-benzyltetrazol-5-yl)methyl-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1171252
3-[[(1-benzyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1171251
3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1463929
3-[[3-hydroxypropyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one
CID 23800698
3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3200468
3-[[benzyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1171040
3-[[(1-benzyltetrazol-5-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 1170927
3-[[3-hydroxypropyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3200354
3-[[1,3-benzodioxol-5-ylmethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 646473
3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1170825

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 1464227) is 3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is Cc1ccc(C)c2[nH]c(=O)c(CN(CCO)Cc3nnnn3Cc3ccccc3)cc12.
What is the InChIKey of 3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The InChIKey is JKVDVWGTSONZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-16-8-9-17(2)22-20(16)12-19(23(31)24-22)14-28(10-11-30)15-21-25-26-27-29(21)13-18-6-4-3-5-7-18/h3-9,12,30H,10-11,13-15H2,1-2H3,(H,24,31).
What are the key properties of 3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 418.50 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1464227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).