methyl 3-heptyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate

C21H29NO3 — CID 16759036

IUPACmethyl 3-heptyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate
SMILESCCCCCCCC1=Cc2ccccc2C(CC(C)=O)N1C(=O)OC
InChIInChI=1S/C21H29NO3/c1-4-5-6-7-8-12-18-15-17-11-9-10-13-19(17)20(14-16(2)23)22(18)21(24)25-3/h9-11,13,15,20H,4-8,12,14H2,1-3H3
InChIKeyPKCOTGJWQHCNTC-UHFFFAOYSA-N
MW343.47 g/mol
LogP5.49
Rot. Bonds8

About methyl 3-heptyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate

methyl 3-heptyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate (PubChem CID 16759036) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is methyl 3-heptyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-heptyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate
PubChem CID16759036
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Namemethyl 3-heptyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate
SMILESCCCCCCCC1=Cc2ccccc2C(CC(C)=O)N1C(=O)OC
InChIInChI=1S/C21H29NO3/c1-4-5-6-7-8-12-18-15-17-11-9-10-13-19(17)20(14-16(2)23)22(18)21(24)25-3/h9-11,13,15,20H,4-8,12,14H2,1-3H3
InChIKeyPKCOTGJWQHCNTC-UHFFFAOYSA-N
XLogP5.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.47
LogP ≤ 55.49
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-(2-oxopropyl)-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 3-heptyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate (CID 16759036) is methyl 3-heptyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 3-heptyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 3-heptyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate is CCCCCCCC1=Cc2ccccc2C(CC(C)=O)N1C(=O)OC.
What is the InChIKey of methyl 3-heptyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate?
The InChIKey is PKCOTGJWQHCNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-4-5-6-7-8-12-18-15-17-11-9-10-13-19(17)20(14-16(2)23)22(18)21(24)25-3/h9-11,13,15,20H,4-8,12,14H2,1-3H3.
What are the key properties of methyl 3-heptyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate?
methyl 3-heptyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate has a molecular weight of 343.47 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-heptyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 16759036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).