3-[[benzyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one

C25H28N6O3 — CID 648431

IUPAC3-[[benzyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3CC3CCCO3)cc2c1
InChIInChI=1S/C25H28N6O3/c1-33-21-9-10-23-19(13-21)12-20(25(32)26-23)15-30(14-18-6-3-2-4-7-18)17-24-27-28-29-31(24)16-22-8-5-11-34-22/h2-4,6-7,9-10,12-13,22H,5,8,11,14-17H2,1H3,(H,26,32)
InChIKeyVCGLWHOZWVVEMQ-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.90
Rot. Bonds9

About 3-[[benzyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one

3-[[benzyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 648431) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 3-[[benzyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[benzyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
PubChem CID648431
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name3-[[benzyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3CC3CCCO3)cc2c1
InChIInChI=1S/C25H28N6O3/c1-33-21-9-10-23-19(13-21)12-20(25(32)26-23)15-30(14-18-6-3-2-4-7-18)17-24-27-28-29-31(24)16-22-8-5-11-34-22/h2-4,6-7,9-10,12-13,22H,5,8,11,14-17H2,1H3,(H,26,32)
InChIKeyVCGLWHOZWVVEMQ-UHFFFAOYSA-N
XLogP2.90
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[benzyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one (CID 648431) is 3-[[benzyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[benzyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[benzyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one is COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3CC3CCCO3)cc2c1.
What is the InChIKey of 3-[[benzyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?
The InChIKey is VCGLWHOZWVVEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-33-21-9-10-23-19(13-21)12-20(25(32)26-23)15-30(14-18-6-3-2-4-7-18)17-24-27-28-29-31(24)16-22-8-5-11-34-22/h2-4,6-7,9-10,12-13,22H,5,8,11,14-17H2,1H3,(H,26,32).
What are the key properties of 3-[[benzyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?
3-[[benzyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 460.54 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 648431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).