2-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline

C19H19N5O2 — CID 648174

IUPAC2-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc2c(c1)CCN(Cc1nnnn1Cc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C19H19N5O2/c1-2-4-16-11-23(8-7-15(16)3-1)12-19-20-21-22-24(19)10-14-5-6-17-18(9-14)26-13-25-17/h1-6,9H,7-8,10-13H2
InChIKeyORIHVQRBRKNOKK-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.01
Rot. Bonds4

About 2-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline

2-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 648174) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID648174
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name2-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc2c(c1)CCN(Cc1nnnn1Cc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C19H19N5O2/c1-2-4-16-11-23(8-7-15(16)3-1)12-19-20-21-22-24(19)10-14-5-6-17-18(9-14)26-13-25-17/h1-6,9H,7-8,10-13H2
InChIKeyORIHVQRBRKNOKK-UHFFFAOYSA-N
XLogP2.01
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

2-[1-(4-Methoxy-benzyl)-1H-tetrazol-5-ylmethyl]-1,2,3,4-tetrahydro-isoquinoline
CID 9549627
1-[(3,4-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-methyl-piperazine
CID 654719
1-[1-[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-fluorophenyl)piperazine
CID 648059
1-[1-(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-yl)-propyl]-4-(4-methoxy-phenyl)-piperazine
CID 649584
1-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(1-benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazine
CID 649639
1-[1-[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]piperidine-4-carboxamide
CID 3210158
1-[8-(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-ylmethyl)-8-aza-bicyclo[3.2.1]oct-3-yl]-3-cyclohexyl-urea
CID 3220716
1-[(1-Benzyl-1H-tetrazol-5-yl)-(2,3-dimethoxy-phenyl)-methyl]-4-cyclopentyl-piperazine
CID 6602633
1-Cyclopentyl-4-[(3,4-dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-piperazine
CID 6603005
2-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(3,4-dimethoxy-phenyl)-methyl]-1,2,3,4-tetrahydro-isoquinoline
CID 6603025
1-Benzo[1,3]dioxol-5-ylmethyl-4-{3-methyl-1-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-butyl}-piperazine
CID 6603049
1-({1-[2-(3,4-Dimethoxy-phenyl)-ethyl]-1H-tetrazol-5-yl}-phenyl-methyl)-4-methyl-piperazine
CID 6603054

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline (CID 648174) is 2-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline is c1ccc2c(c1)CCN(Cc1nnnn1Cc1ccc3c(c1)OCO3)C2.
What is the InChIKey of 2-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is ORIHVQRBRKNOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-2-4-16-11-23(8-7-15(16)3-1)12-19-20-21-22-24(19)10-14-5-6-17-18(9-14)26-13-25-17/h1-6,9H,7-8,10-13H2.
What are the key properties of 2-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline?
2-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 349.39 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 648174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).