3-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one

C26H28N6O4 — CID 1170813

IUPAC3-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2c1
InChIInChI=1S/C26H28N6O4/c1-17-4-6-19-11-20(26(33)27-22(19)9-17)13-31(12-18-5-7-23-24(10-18)36-16-35-23)15-25-28-29-30-32(25)14-21-3-2-8-34-21/h4-7,9-11,21H,2-3,8,12-16H2,1H3,(H,27,33)/t21-/m0/s1
InChIKeyDGHLSKQUZKPGFV-NRFANRHFSA-N
MW488.55 g/mol
LogP2.93
Rot. Bonds8

About 3-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one

3-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 1170813) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is 3-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID1170813
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Name3-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2c1
InChIInChI=1S/C26H28N6O4/c1-17-4-6-19-11-20(26(33)27-22(19)9-17)13-31(12-18-5-7-23-24(10-18)36-16-35-23)15-25-28-29-30-32(25)14-21-3-2-8-34-21/h4-7,9-11,21H,2-3,8,12-16H2,1H3,(H,27,33)/t21-/m0/s1
InChIKeyDGHLSKQUZKPGFV-NRFANRHFSA-N
XLogP2.93
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-methyl-3-[[(4-methylphenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 3199042
3-[[(4-fluorophenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3186219
7-[[(4-methylphenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3709936
3-[[1,3-benzodioxol-5-ylmethyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3186321
8-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 98103480
3-[[(4-methoxyphenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1170811
3-[[1,3-benzodioxol-5-ylmethyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3868413
8-[[(4-fluorophenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1464357
6-methoxy-3-[[(4-methylphenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 656258
3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1171412
3-[[(4-methoxyphenyl)methyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1171417
3-[[benzyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1170716

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one (CID 1170813) is 3-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one is Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is DGHLSKQUZKPGFV-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-17-4-6-19-11-20(26(33)27-22(19)9-17)13-31(12-18-5-7-23-24(10-18)36-16-35-23)15-25-28-29-30-32(25)14-21-3-2-8-34-21/h4-7,9-11,21H,2-3,8,12-16H2,1H3,(H,27,33)/t21-/m0/s1.
What are the key properties of 3-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
3-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 488.55 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1170813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).