ethyl 1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]-4-phenylpiperidine-4-carboxylate

C40H41N3O4 — CID 42630522

IUPACethyl 1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(Cc2c(C(=O)NC(CC)c3ccccc3)c3ccccc3c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C40H41N3O4/c1-3-34(29-16-8-5-9-17-29)41-37(44)36-32-22-14-15-23-33(32)38(45)43(31-20-12-7-13-21-31)35(36)28-42-26-24-40(25-27-42,39(46)47-4-2)30-18-10-6-11-19-30/h5-23,34H,3-4,24-28H2,1-2H3,(H,41,44)
InChIKeyZSVUNXMLVFYTLD-UHFFFAOYSA-N
MW627.79 g/mol
LogP6.97
Rot. Bonds10

About ethyl 1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]-4-phenylpiperidine-4-carboxylate

ethyl 1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 42630522) has the molecular formula C40H41N3O4 and a molecular weight of 627.79 g/mol. Its IUPAC name is ethyl 1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]-4-phenylpiperidine-4-carboxylate
PubChem CID42630522
Molecular FormulaC40H41N3O4
Molecular Weight627.79 g/mol
Exact Mass627.31
IUPAC Nameethyl 1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(Cc2c(C(=O)NC(CC)c3ccccc3)c3ccccc3c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C40H41N3O4/c1-3-34(29-16-8-5-9-17-29)41-37(44)36-32-22-14-15-23-33(32)38(45)43(31-20-12-7-13-21-31)35(36)28-42-26-24-40(25-27-42,39(46)47-4-2)30-18-10-6-11-19-30/h5-23,34H,3-4,24-28H2,1-2H3,(H,41,44)
InChIKeyZSVUNXMLVFYTLD-UHFFFAOYSA-N
XLogP6.97
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.79
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]-4-phenylpiperidine-4-carboxylate with MolForge

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Related Compounds

3-[(4-benzylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25142992
3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25143270
3-(1,3-dihydroisoindol-2-ylmethyl)-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 42630029
3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25143406
3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 140537482
3-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-2-(3-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 67132402
1-oxo-2-phenyl-N-(1-phenylpropyl)-3-[[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]methyl]isoquinoline-4-carboxamide
CID 42630272
3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 42629549
3-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25141687
tert-butyl [4-[1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]piperidin-4-yl]piperazin-1-yl] carbonate
CID 67132828
2-(2-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]-3-[[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxamide
CID 67132949
3-[(tert-butylamino)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25141556

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]-4-phenylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]-4-phenylpiperidine-4-carboxylate (CID 42630522) is ethyl 1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]-4-phenylpiperidine-4-carboxylate is CCOC(=O)C1(c2ccccc2)CCN(Cc2c(C(=O)NC(CC)c3ccccc3)c3ccccc3c(=O)n2-c2ccccc2)CC1.
What is the InChIKey of ethyl 1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]-4-phenylpiperidine-4-carboxylate?
The InChIKey is ZSVUNXMLVFYTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N3O4/c1-3-34(29-16-8-5-9-17-29)41-37(44)36-32-22-14-15-23-33(32)38(45)43(31-20-12-7-13-21-31)35(36)28-42-26-24-40(25-27-42,39(46)47-4-2)30-18-10-6-11-19-30/h5-23,34H,3-4,24-28H2,1-2H3,(H,41,44).
What are the key properties of ethyl 1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]-4-phenylpiperidine-4-carboxylate?
ethyl 1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 627.79 g/mol, XLogP of 6.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 42630522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).