3-[[(1-benzyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one

C26H30N6O4 — CID 652602

IUPAC3-[[(1-benzyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOc1cc2cc(CN(Cc3nnnn3Cc3ccccc3)CC3CCCO3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C26H30N6O4/c1-34-23-12-19-11-20(26(33)27-22(19)13-24(23)35-2)15-31(16-21-9-6-10-36-21)17-25-28-29-30-32(25)14-18-7-4-3-5-8-18/h3-5,7-8,11-13,21H,6,9-10,14-17H2,1-2H3,(H,27,33)
InChIKeyBRDNWJXIOXURMH-UHFFFAOYSA-N
MW490.56 g/mol
LogP2.76
Rot. Bonds10

About 3-[[(1-benzyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one

3-[[(1-benzyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 652602) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is 3-[[(1-benzyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(1-benzyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
PubChem CID652602
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Name3-[[(1-benzyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOc1cc2cc(CN(Cc3nnnn3Cc3ccccc3)CC3CCCO3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C26H30N6O4/c1-34-23-12-19-11-20(26(33)27-22(19)13-24(23)35-2)15-31(16-21-9-6-10-36-21)17-25-28-29-30-32(25)14-18-7-4-3-5-8-18/h3-5,7-8,11-13,21H,6,9-10,14-17H2,1-2H3,(H,27,33)
InChIKeyBRDNWJXIOXURMH-UHFFFAOYSA-N
XLogP2.76
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1-benzyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[(1-benzyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 652602) is 3-[[(1-benzyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(1-benzyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[(1-benzyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one is COc1cc2cc(CN(Cc3nnnn3Cc3ccccc3)CC3CCCO3)c(=O)[nH]c2cc1OC.
What is the InChIKey of 3-[[(1-benzyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The InChIKey is BRDNWJXIOXURMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-34-23-12-19-11-20(26(33)27-22(19)13-24(23)35-2)15-31(16-21-9-6-10-36-21)17-25-28-29-30-32(25)14-18-7-4-3-5-8-18/h3-5,7-8,11-13,21H,6,9-10,14-17H2,1-2H3,(H,27,33).
What are the key properties of 3-[[(1-benzyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
3-[[(1-benzyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 490.56 g/mol, XLogP of 2.76, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-benzyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 652602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).