(1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C15H17NO3 — CID 94547374

IUPAC(1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESC=CCCC(=O)N1CCc2ccccc2[C@H]1C(=O)O
InChIInChI=1S/C15H17NO3/c1-2-3-8-13(17)16-10-9-11-6-4-5-7-12(11)14(16)15(18)19/h2,4-7,14H,1,3,8-10H2,(H,18,19)/t14-/m0/s1
InChIKeyXESDREBWYFOCRH-AWEZNQCLSA-N
MW259.31 g/mol
LogP2.16
Rot. Bonds4

About (1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

(1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 94547374) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID94547374
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESC=CCCC(=O)N1CCc2ccccc2[C@H]1C(=O)O
InChIInChI=1S/C15H17NO3/c1-2-3-8-13(17)16-10-9-11-6-4-5-7-12(11)14(16)15(18)19/h2,4-7,14H,1,3,8-10H2,(H,18,19)/t14-/m0/s1
InChIKeyXESDREBWYFOCRH-AWEZNQCLSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-phenylmethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212572
2-[3-(benzenesulfonamido)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120521015
2-[3-(2-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212944
(1R)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 97234069
2-[2-(2-phenylethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212828
2-(6-acetamidohexanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212862
2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212513
2-[2-(2-phenoxyethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212541
2-[2-(2-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212714
2-[3-(2,4-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212794
2-prop-2-enylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 79673378
2-(2-pyrimidin-5-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 136552852

Frequently Asked Questions

What is the IUPAC name of (1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of (1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 94547374) is (1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for (1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for (1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is C=CCCC(=O)N1CCc2ccccc2[C@H]1C(=O)O.
What is the InChIKey of (1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is XESDREBWYFOCRH-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-3-8-13(17)16-10-9-11-6-4-5-7-12(11)14(16)15(18)19/h2,4-7,14H,1,3,8-10H2,(H,18,19)/t14-/m0/s1.
What are the key properties of (1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
(1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 94547374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).