methyl 3-heptyl-1-phenacyl-1H-isoquinoline-2-carboxylate

C26H31NO3 — CID 16759860

IUPACmethyl 3-heptyl-1-phenacyl-1H-isoquinoline-2-carboxylate
SMILESCCCCCCCC1=Cc2ccccc2C(CC(=O)c2ccccc2)N1C(=O)OC
InChIInChI=1S/C26H31NO3/c1-3-4-5-6-10-16-22-18-21-15-11-12-17-23(21)24(27(22)26(29)30-2)19-25(28)20-13-8-7-9-14-20/h7-9,11-15,17-18,24H,3-6,10,16,19H2,1-2H3
InChIKeyPPACICKWKGQNBF-UHFFFAOYSA-N
MW405.54 g/mol
LogP6.78
Rot. Bonds9

About methyl 3-heptyl-1-phenacyl-1H-isoquinoline-2-carboxylate

methyl 3-heptyl-1-phenacyl-1H-isoquinoline-2-carboxylate (PubChem CID 16759860) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is methyl 3-heptyl-1-phenacyl-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-heptyl-1-phenacyl-1H-isoquinoline-2-carboxylate
PubChem CID16759860
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Namemethyl 3-heptyl-1-phenacyl-1H-isoquinoline-2-carboxylate
SMILESCCCCCCCC1=Cc2ccccc2C(CC(=O)c2ccccc2)N1C(=O)OC
InChIInChI=1S/C26H31NO3/c1-3-4-5-6-10-16-22-18-21-15-11-12-17-23(21)24(27(22)26(29)30-2)19-25(28)20-13-8-7-9-14-20/h7-9,11-15,17-18,24H,3-6,10,16,19H2,1-2H3
InChIKeyPPACICKWKGQNBF-UHFFFAOYSA-N
XLogP6.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-heptyl-1-phenacyl-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 3-heptyl-1-phenacyl-1H-isoquinoline-2-carboxylate (CID 16759860) is methyl 3-heptyl-1-phenacyl-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 3-heptyl-1-phenacyl-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 3-heptyl-1-phenacyl-1H-isoquinoline-2-carboxylate is CCCCCCCC1=Cc2ccccc2C(CC(=O)c2ccccc2)N1C(=O)OC.
What is the InChIKey of methyl 3-heptyl-1-phenacyl-1H-isoquinoline-2-carboxylate?
The InChIKey is PPACICKWKGQNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-3-4-5-6-10-16-22-18-21-15-11-12-17-23(21)24(27(22)26(29)30-2)19-25(28)20-13-8-7-9-14-20/h7-9,11-15,17-18,24H,3-6,10,16,19H2,1-2H3.
What are the key properties of methyl 3-heptyl-1-phenacyl-1H-isoquinoline-2-carboxylate?
methyl 3-heptyl-1-phenacyl-1H-isoquinoline-2-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 6.78, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-heptyl-1-phenacyl-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 16759860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).