dimethyl 2-(3-heptyl-2-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate

C23H33NO6 — CID 16759313

IUPACdimethyl 2-(3-heptyl-2-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
SMILESCCCCCCCC1Cc2ccccc2C(C(C(=O)OC)C(=O)OC)N1C(=O)OC
InChIInChI=1S/C23H33NO6/c1-5-6-7-8-9-13-17-15-16-12-10-11-14-18(16)20(24(17)23(27)30-4)19(21(25)28-2)22(26)29-3/h10-12,14,17,19-20H,5-9,13,15H2,1-4H3
InChIKeyCIACMOSMMGZILX-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.04
Rot. Bonds9

About dimethyl 2-(3-heptyl-2-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate

dimethyl 2-(3-heptyl-2-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate (PubChem CID 16759313) has the molecular formula C23H33NO6 and a molecular weight of 419.52 g/mol. Its IUPAC name is dimethyl 2-(3-heptyl-2-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-heptyl-2-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
PubChem CID16759313
Molecular FormulaC23H33NO6
Molecular Weight419.52 g/mol
Exact Mass419.23
IUPAC Namedimethyl 2-(3-heptyl-2-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
SMILESCCCCCCCC1Cc2ccccc2C(C(C(=O)OC)C(=O)OC)N1C(=O)OC
InChIInChI=1S/C23H33NO6/c1-5-6-7-8-9-13-17-15-16-12-10-11-14-18(16)20(24(17)23(27)30-4)19(21(25)28-2)22(26)29-3/h10-12,14,17,19-20H,5-9,13,15H2,1-4H3
InChIKeyCIACMOSMMGZILX-UHFFFAOYSA-N
XLogP4.04
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-heptyl-2-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate?
The IUPAC name of dimethyl 2-(3-heptyl-2-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate (CID 16759313) is dimethyl 2-(3-heptyl-2-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(3-heptyl-2-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate?
The canonical SMILES for dimethyl 2-(3-heptyl-2-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate is CCCCCCCC1Cc2ccccc2C(C(C(=O)OC)C(=O)OC)N1C(=O)OC.
What is the InChIKey of dimethyl 2-(3-heptyl-2-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate?
The InChIKey is CIACMOSMMGZILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO6/c1-5-6-7-8-9-13-17-15-16-12-10-11-14-18(16)20(24(17)23(27)30-4)19(21(25)28-2)22(26)29-3/h10-12,14,17,19-20H,5-9,13,15H2,1-4H3.
What are the key properties of dimethyl 2-(3-heptyl-2-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate?
dimethyl 2-(3-heptyl-2-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate has a molecular weight of 419.52 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-heptyl-2-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate is sourced from PubChem (CID 16759313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).