(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one

C19H17N5O — CID 16652491

IUPAC(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(-n2cnnn2)c1)N1CCc2ccccc2C1
InChIInChI=1S/C19H17N5O/c25-19(23-11-10-16-5-1-2-6-17(16)13-23)9-8-15-4-3-7-18(12-15)24-14-20-21-22-24/h1-9,12,14H,10-11,13H2/b9-8+
InChIKeyGXPIVHDPDONDIP-CMDGGOBGSA-N
MW331.38 g/mol
LogP2.26
Rot. Bonds3

About (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one

(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 16652491) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
PubChem CID16652491
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(-n2cnnn2)c1)N1CCc2ccccc2C1
InChIInChI=1S/C19H17N5O/c25-19(23-11-10-16-5-1-2-6-17(16)13-23)9-8-15-4-3-7-18(12-15)24-14-20-21-22-24/h1-9,12,14H,10-11,13H2/b9-8+
InChIKeyGXPIVHDPDONDIP-CMDGGOBGSA-N
XLogP2.26
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 4657044
3-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 898078
[2-chloro-5-(tetrazol-1-yl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42534769
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 771054
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-hydroxybenzamide
CID 142672640
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 883195
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 2473402
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 876741
(E)-3-(3-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)prop-2-en-1-one
CID 115343940
(2E,4E)-5-(3,4-difluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one
CID 156899892
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 26532550
7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl-[3-(tetrazol-1-yl)phenyl]methanone
CID 90621035

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one (CID 16652491) is (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one is O=C(/C=C/c1cccc(-n2cnnn2)c1)N1CCc2ccccc2C1.
What is the InChIKey of (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is GXPIVHDPDONDIP-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H17N5O/c25-19(23-11-10-16-5-1-2-6-17(16)13-23)9-8-15-4-3-7-18(12-15)24-14-20-21-22-24/h1-9,12,14H,10-11,13H2/b9-8+.
What are the key properties of (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 331.38 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 16652491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).