3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

C23H26N6O2 — CID 648352

IUPAC3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc(CN(CCO)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1
InChIInChI=1S/C23H26N6O2/c1-16-10-17(2)20-12-19(23(31)24-21(20)11-16)14-28(8-9-30)15-22-25-26-27-29(22)13-18-6-4-3-5-7-18/h3-7,10-12,30H,8-9,13-15H2,1-2H3,(H,24,31)
InChIKeyRYNWRUGBMCULLR-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.17
Rot. Bonds8

About 3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 648352) 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]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
PubChem CID648352
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc(CN(CCO)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1
InChIInChI=1S/C23H26N6O2/c1-16-10-17(2)20-12-19(23(31)24-21(20)11-16)14-28(8-9-30)15-22-25-26-27-29(22)13-18-6-4-3-5-7-18/h3-7,10-12,30H,8-9,13-15H2,1-2H3,(H,24,31)
InChIKeyRYNWRUGBMCULLR-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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 648352) is 3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2cc(CN(CCO)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The InChIKey is RYNWRUGBMCULLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-16-10-17(2)20-12-19(23(31)24-21(20)11-16)14-28(8-9-30)15-22-25-26-27-29(22)13-18-6-4-3-5-7-18/h3-7,10-12,30H,8-9,13-15H2,1-2H3,(H,24,31).
What are the key properties of 3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,7-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]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 648352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).