1-[1-[4-(1,3-benzodioxol-5-yl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]azetidin-3-yl]-6-methyl-3,4-dihydro-2H-quinoline

C25H29N5O3 — CID 135177952

IUPAC1-[1-[4-(1,3-benzodioxol-5-yl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]azetidin-3-yl]-6-methyl-3,4-dihydro-2H-quinoline
SMILESCCOCc1nnc(N2CC(N3CCCc4cc(C)ccc43)C2)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C25H29N5O3/c1-3-31-15-24-26-27-25(30(24)19-7-9-22-23(12-19)33-16-32-22)28-13-20(14-28)29-10-4-5-18-11-17(2)6-8-21(18)29/h6-9,11-12,20H,3-5,10,13-16H2,1-2H3
InChIKeyDSHHKDILIAMGRC-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.48
Rot. Bonds6

About 1-[1-[4-(1,3-benzodioxol-5-yl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]azetidin-3-yl]-6-methyl-3,4-dihydro-2H-quinoline

1-[1-[4-(1,3-benzodioxol-5-yl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]azetidin-3-yl]-6-methyl-3,4-dihydro-2H-quinoline (PubChem CID 135177952) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-[1-[4-(1,3-benzodioxol-5-yl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]azetidin-3-yl]-6-methyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-[1-[4-(1,3-benzodioxol-5-yl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]azetidin-3-yl]-6-methyl-3,4-dihydro-2H-quinoline
PubChem CID135177952
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name1-[1-[4-(1,3-benzodioxol-5-yl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]azetidin-3-yl]-6-methyl-3,4-dihydro-2H-quinoline
SMILESCCOCc1nnc(N2CC(N3CCCc4cc(C)ccc43)C2)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C25H29N5O3/c1-3-31-15-24-26-27-25(30(24)19-7-9-22-23(12-19)33-16-32-22)28-13-20(14-28)29-10-4-5-18-11-17(2)6-8-21(18)29/h6-9,11-12,20H,3-5,10,13-16H2,1-2H3
InChIKeyDSHHKDILIAMGRC-UHFFFAOYSA-N
XLogP3.48
TPSA64.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[1-[4-(1,3-benzodioxol-5-yl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]azetidin-3-yl]-6-methyl-3,4-dihydro-2H-quinoline 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

[5-[3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)azetidin-1-yl]-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]methanamine
CID 135177595
4-(1,3-benzodioxol-5-yl)-3-(chloromethyl)-5-(methoxymethyl)-1,2,4-triazole
CID 83968048
4-(1,3-benzodioxol-5-yl)-3-[3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazole
CID 135192964
1-(1,3-benzodioxol-5-ylsulfonyl)-6-methyl-3,4-dihydro-2H-quinoline
CID 110714208
1-(1,3-benzodioxol-5-yl)-3-ethoxypyrrolidine
CID 139709494
3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2,3-dihydro-1-benzofuran-6-ol
CID 82958957
[4-(1,3-benzodioxol-5-yloxymethyl)thiophen-2-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 19484408
N-[[4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)phenyl]methyl]ethanamine
CID 43281290
1-(1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane
CID 64945495
5-methyl-1,3-benzodioxole
CID 142082223
2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)cyclopentan-1-amine
CID 43211388
3-cyclohexyl-8-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline
CID 159831284

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(1,3-benzodioxol-5-yl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]azetidin-3-yl]-6-methyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-[1-[4-(1,3-benzodioxol-5-yl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]azetidin-3-yl]-6-methyl-3,4-dihydro-2H-quinoline (CID 135177952) is 1-[1-[4-(1,3-benzodioxol-5-yl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]azetidin-3-yl]-6-methyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-[1-[4-(1,3-benzodioxol-5-yl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]azetidin-3-yl]-6-methyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-[1-[4-(1,3-benzodioxol-5-yl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]azetidin-3-yl]-6-methyl-3,4-dihydro-2H-quinoline is CCOCc1nnc(N2CC(N3CCCc4cc(C)ccc43)C2)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1-[4-(1,3-benzodioxol-5-yl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]azetidin-3-yl]-6-methyl-3,4-dihydro-2H-quinoline?
The InChIKey is DSHHKDILIAMGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-3-31-15-24-26-27-25(30(24)19-7-9-22-23(12-19)33-16-32-22)28-13-20(14-28)29-10-4-5-18-11-17(2)6-8-21(18)29/h6-9,11-12,20H,3-5,10,13-16H2,1-2H3.
What are the key properties of 1-[1-[4-(1,3-benzodioxol-5-yl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]azetidin-3-yl]-6-methyl-3,4-dihydro-2H-quinoline?
1-[1-[4-(1,3-benzodioxol-5-yl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]azetidin-3-yl]-6-methyl-3,4-dihydro-2H-quinoline has a molecular weight of 447.54 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(1,3-benzodioxol-5-yl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]azetidin-3-yl]-6-methyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 135177952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).