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

C31H33N3O6 — CID 45105969

IUPACethyl 4-[2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2c3ccccc3C(=O)N(c3ccc(OC)cc3)C2c2ccc(OC)cc2)CC1
InChIInChI=1S/C31H33N3O6/c1-4-40-31(37)33-19-17-32(18-20-33)30(36)27-25-7-5-6-8-26(25)29(35)34(22-11-15-24(39-3)16-12-22)28(27)21-9-13-23(38-2)14-10-21/h5-16,27-28H,4,17-20H2,1-3H3
InChIKeyXGOVDFXBPNODRS-UHFFFAOYSA-N
MW543.62 g/mol
LogP4.49
Rot. Bonds6

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

ethyl 4-[2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate (PubChem CID 45105969) has the molecular formula C31H33N3O6 and a molecular weight of 543.62 g/mol. Its IUPAC name is ethyl 4-[2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate
PubChem CID45105969
Molecular FormulaC31H33N3O6
Molecular Weight543.62 g/mol
Exact Mass543.24
IUPAC Nameethyl 4-[2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2c3ccccc3C(=O)N(c3ccc(OC)cc3)C2c2ccc(OC)cc2)CC1
InChIInChI=1S/C31H33N3O6/c1-4-40-31(37)33-19-17-32(18-20-33)30(36)27-25-7-5-6-8-26(25)29(35)34(22-11-15-24(39-3)16-12-22)28(27)21-9-13-23(38-2)14-10-21/h5-16,27-28H,4,17-20H2,1-3H3
InChIKeyXGOVDFXBPNODRS-UHFFFAOYSA-N
XLogP4.49
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(3R,4R)-4-(4-benzylpiperazine-1-carbonyl)-2,3-bis(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 98177821
2,3-bis(4-methoxyphenyl)-4-(3-methylpiperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 22334203
ethyl 4-[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate
CID 97264449
(3R,4R)-3-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560922
2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560901
(3S,4R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 8003279
(3R,4R)-2,3-bis(4-methoxyphenyl)-N,N-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 129160416
ethyl 2-[[(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
CID 98177826
3-(4-methoxyphenyl)-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 3239042
sodium (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 129160423
(3R,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 94850139
(3R,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 94850141

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate (CID 45105969) is ethyl 4-[2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2c3ccccc3C(=O)N(c3ccc(OC)cc3)C2c2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 4-[2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is XGOVDFXBPNODRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O6/c1-4-40-31(37)33-19-17-32(18-20-33)30(36)27-25-7-5-6-8-26(25)29(35)34(22-11-15-24(39-3)16-12-22)28(27)21-9-13-23(38-2)14-10-21/h5-16,27-28H,4,17-20H2,1-3H3.
What are the key properties of ethyl 4-[2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 543.62 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 45105969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).