3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

C26H28N6O3 — CID 647593

IUPAC3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)cc2c1
InChIInChI=1S/C26H28N6O3/c1-17-6-8-22-19(10-17)12-20(26(33)27-22)14-31(13-18-7-9-23-24(11-18)35-16-34-23)15-25-28-29-30-32(25)21-4-2-3-5-21/h6-12,21H,2-5,13-16H2,1H3,(H,27,33)
InChIKeyYYERFXCGSCAAII-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.87
Rot. Bonds7

About 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 647593) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID647593
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)cc2c1
InChIInChI=1S/C26H28N6O3/c1-17-6-8-22-19(10-17)12-20(26(33)27-22)14-31(13-18-7-9-23-24(11-18)35-16-34-23)15-25-28-29-30-32(25)21-4-2-3-5-21/h6-12,21H,2-5,13-16H2,1H3,(H,27,33)
InChIKeyYYERFXCGSCAAII-UHFFFAOYSA-N
XLogP3.87
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (CID 647593) is 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)cc2c1.
What is the InChIKey of 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is YYERFXCGSCAAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-17-6-8-22-19(10-17)12-20(26(33)27-22)14-31(13-18-7-9-23-24(11-18)35-16-34-23)15-25-28-29-30-32(25)21-4-2-3-5-21/h6-12,21H,2-5,13-16H2,1H3,(H,27,33).
What are the key properties of 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 472.55 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 647593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).