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

C29H28N6O3 — CID 1170742

IUPAC3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccccc3)cc2c1
InChIInChI=1S/C29H28N6O3/c1-2-20-8-10-25-23(12-20)14-24(29(36)30-25)17-34(15-22-9-11-26-27(13-22)38-19-37-26)18-28-31-32-33-35(28)16-21-6-4-3-5-7-21/h3-14H,2,15-19H2,1H3,(H,30,36)
InChIKeyQOOVKENUATWCNT-UHFFFAOYSA-N
MW508.58 g/mol
LogP4.06
Rot. Bonds9

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

3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 1170742) has the molecular formula C29H28N6O3 and a molecular weight of 508.58 g/mol. Its IUPAC name is 3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
PubChem CID1170742
Molecular FormulaC29H28N6O3
Molecular Weight508.58 g/mol
Exact Mass508.22
IUPAC Name3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccccc3)cc2c1
InChIInChI=1S/C29H28N6O3/c1-2-20-8-10-25-23(12-20)14-24(29(36)30-25)17-34(15-22-9-11-26-27(13-22)38-19-37-26)18-28-31-32-33-35(28)16-21-6-4-3-5-7-21/h3-14H,2,15-19H2,1H3,(H,30,36)
InChIKeyQOOVKENUATWCNT-UHFFFAOYSA-N
XLogP4.06
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1171762
3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1171333
3-[[1,3-benzodioxol-5-ylmethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200486
3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170636
6-ethyl-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 1170760
3-[[benzyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1170716
7-[[benzyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3200603
7-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1430217
3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1170825
ethyl 2-[5-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate
CID 1171668
6-ethyl-3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(3-hydroxypropyl)amino]methyl]-1H-quinolin-2-one
CID 3199054
3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3199102

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one (CID 1170742) is 3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccccc3)cc2c1.
What is the InChIKey of 3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one?
The InChIKey is QOOVKENUATWCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O3/c1-2-20-8-10-25-23(12-20)14-24(29(36)30-25)17-34(15-22-9-11-26-27(13-22)38-19-37-26)18-28-31-32-33-35(28)16-21-6-4-3-5-7-21/h3-14H,2,15-19H2,1H3,(H,30,36).
What are the key properties of 3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one?
3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 508.58 g/mol, XLogP of 4.06, 9 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-benzyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 1170742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).