3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

C26H30N6O2 — CID 1171412

IUPAC3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc(CN(Cc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2c1
InChIInChI=1S/C26H30N6O2/c1-18-11-19(2)23-13-21(26(33)27-24(23)12-18)15-31(14-20-7-4-3-5-8-20)17-25-28-29-30-32(25)16-22-9-6-10-34-22/h3-5,7-8,11-13,22H,6,9-10,14-17H2,1-2H3,(H,27,33)/t22-/m0/s1
InChIKeyYYHZXOICUDHDKO-QFIPXVFZSA-N
MW458.57 g/mol
LogP3.51
Rot. Bonds8

About 3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 1171412) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
PubChem CID1171412
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc(CN(Cc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2c1
InChIInChI=1S/C26H30N6O2/c1-18-11-19(2)23-13-21(26(33)27-24(23)12-18)15-31(14-20-7-4-3-5-8-20)17-25-28-29-30-32(25)16-22-9-6-10-34-22/h3-5,7-8,11-13,22H,6,9-10,14-17H2,1-2H3,(H,27,33)/t22-/m0/s1
InChIKeyYYHZXOICUDHDKO-QFIPXVFZSA-N
XLogP3.51
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5,7-dimethyl-3-[[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3186304
3-[[(4-methoxyphenyl)methyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1171417
5,7-dimethyl-3-[[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 1171425
7-methyl-3-[[(4-methylphenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 3199042
3-[[cyclopentyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3186310
3-[[benzyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1170716
3-[[(4-fluorophenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3186219
3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1463896
3-[[(4-methoxyphenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1170811
7-[[(4-methylphenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3709936
3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1171732
3-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1170813

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 1171412) is 3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2cc(CN(Cc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The InChIKey is YYHZXOICUDHDKO-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-18-11-19(2)23-13-21(26(33)27-24(23)12-18)15-31(14-20-7-4-3-5-8-20)17-25-28-29-30-32(25)16-22-9-6-10-34-22/h3-5,7-8,11-13,22H,6,9-10,14-17H2,1-2H3,(H,27,33)/t22-/m0/s1.
What are the key properties of 3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 458.57 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1171412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).