ethyl 1-[3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxylate

C26H30N2O5 — CID 3244661

IUPACethyl 1-[3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2c3ccccc3C(=O)N(C)C2c2ccc(OC)cc2)CC1
InChIInChI=1S/C26H30N2O5/c1-4-33-26(31)18-13-15-28(16-14-18)25(30)22-20-7-5-6-8-21(20)24(29)27(2)23(22)17-9-11-19(32-3)12-10-17/h5-12,18,22-23H,4,13-16H2,1-3H3
InChIKeyLZPXHEVTUAZZRF-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.41
Rot. Bonds5

About ethyl 1-[3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxylate

ethyl 1-[3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxylate (PubChem CID 3244661) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl 1-[3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxylate
PubChem CID3244661
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Nameethyl 1-[3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2c3ccccc3C(=O)N(C)C2c2ccc(OC)cc2)CC1
InChIInChI=1S/C26H30N2O5/c1-4-33-26(31)18-13-15-28(16-14-18)25(30)22-20-7-5-6-8-21(20)24(29)27(2)23(22)17-9-11-19(32-3)12-10-17/h5-12,18,22-23H,4,13-16H2,1-3H3
InChIKeyLZPXHEVTUAZZRF-UHFFFAOYSA-N
XLogP3.41
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxylate (CID 3244661) is ethyl 1-[3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2c3ccccc3C(=O)N(C)C2c2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 1-[3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is LZPXHEVTUAZZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-4-33-26(31)18-13-15-28(16-14-18)25(30)22-20-7-5-6-8-21(20)24(29)27(2)23(22)17-9-11-19(32-3)12-10-17/h5-12,18,22-23H,4,13-16H2,1-3H3.
What are the key properties of ethyl 1-[3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxylate?
ethyl 1-[3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 3244661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).