3-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal

C15H17NO — CID 54310481

IUPAC3-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal
SMILESO=CC=CN1CCc2ccccc2C1C1CC1
InChIInChI=1S/C15H17NO/c17-11-3-9-16-10-8-12-4-1-2-5-14(12)15(16)13-6-7-13/h1-5,9,11,13,15H,6-8,10H2
InChIKeySKNBGOHYWHECTP-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.71
Rot. Bonds3

About 3-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal

3-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal (PubChem CID 54310481) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 3-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal.

Molecular Properties

Compound Name3-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal
PubChem CID54310481
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name3-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal
SMILESO=CC=CN1CCc2ccccc2C1C1CC1
InChIInChI=1S/C15H17NO/c17-11-3-9-16-10-8-12-4-1-2-5-14(12)15(16)13-6-7-13/h1-5,9,11,13,15H,6-8,10H2
InChIKeySKNBGOHYWHECTP-UHFFFAOYSA-N
XLogP2.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal
CID 54419181
3-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal
CID 54113380
3-[1-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal
CID 54101644
3-[(1S)-1-cyclopropyl-1H-phthalazin-2-yl]prop-2-enal
CID 54468942
1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 12786685
1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 13117673
1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 5263828
[4-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)piperidin-1-yl]-phenylmethanone
CID 21240902
(2aS,8bR)-1-methyl-2a,3,4,8b-tetrahydro-2H-naphtho[1,2-b]azete
CID 165353266
1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalene
CID 156649341
1-cyclopropyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 67140949
1-(1-cyclopentyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-hydroxypropylamino)ethanone
CID 70922986

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal?
The IUPAC name of 3-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal (CID 54310481) is 3-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal.
What is the SMILES notation for 3-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal?
The canonical SMILES for 3-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal is O=CC=CN1CCc2ccccc2C1C1CC1.
What is the InChIKey of 3-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal?
The InChIKey is SKNBGOHYWHECTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c17-11-3-9-16-10-8-12-4-1-2-5-14(12)15(16)13-6-7-13/h1-5,9,11,13,15H,6-8,10H2.
What are the key properties of 3-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal?
3-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal has a molecular weight of 227.31 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal is sourced from PubChem (CID 54310481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).