tert-butyl [4-[1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]piperidin-4-yl]piperazin-1-yl] carbonate

C40H49N5O5 — CID 67132828

IUPACtert-butyl [4-[1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]piperidin-4-yl]piperazin-1-yl] carbonate
SMILESCCC(NC(=O)c1c(CN2CCC(N3CCN(OC(=O)OC(C)(C)C)CC3)CC2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C40H49N5O5/c1-5-34(29-14-8-6-9-15-29)41-37(46)36-32-18-12-13-19-33(32)38(47)45(31-16-10-7-11-17-31)35(36)28-42-22-20-30(21-23-42)43-24-26-44(27-25-43)50-39(48)49-40(2,3)4/h6-19,30,34H,5,20-28H2,1-4H3,(H,41,46)
InChIKeyNMBMOBAFRPPBSB-UHFFFAOYSA-N
MW679.86 g/mol
LogP6.32
Rot. Bonds9

About tert-butyl [4-[1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]piperidin-4-yl]piperazin-1-yl] carbonate

tert-butyl [4-[1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]piperidin-4-yl]piperazin-1-yl] carbonate (PubChem CID 67132828) has the molecular formula C40H49N5O5 and a molecular weight of 679.86 g/mol. Its IUPAC name is tert-butyl [4-[1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]piperidin-4-yl]piperazin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]piperidin-4-yl]piperazin-1-yl] carbonate
PubChem CID67132828
Molecular FormulaC40H49N5O5
Molecular Weight679.86 g/mol
Exact Mass679.37
IUPAC Nametert-butyl [4-[1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]piperidin-4-yl]piperazin-1-yl] carbonate
SMILESCCC(NC(=O)c1c(CN2CCC(N3CCN(OC(=O)OC(C)(C)C)CC3)CC2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C40H49N5O5/c1-5-34(29-14-8-6-9-15-29)41-37(46)36-32-18-12-13-19-33(32)38(47)45(31-16-10-7-11-17-31)35(36)28-42-22-20-30(21-23-42)43-24-26-44(27-25-43)50-39(48)49-40(2,3)4/h6-19,30,34H,5,20-28H2,1-4H3,(H,41,46)
InChIKeyNMBMOBAFRPPBSB-UHFFFAOYSA-N
XLogP6.32
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.86
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25143270
3-[(4-benzylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25142992
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-[(3-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 67132795
3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 140537482
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-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25141687
3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 42629549
ethyl 1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]-4-phenylpiperidine-4-carboxylate
CID 42630522
3-[(tert-butylamino)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25141556
1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[[4-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]isoquinoline-4-carboxamide
CID 67132636

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]piperidin-4-yl]piperazin-1-yl] carbonate?
The IUPAC name of tert-butyl [4-[1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]piperidin-4-yl]piperazin-1-yl] carbonate (CID 67132828) is tert-butyl [4-[1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]piperidin-4-yl]piperazin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [4-[1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]piperidin-4-yl]piperazin-1-yl] carbonate?
The canonical SMILES for tert-butyl [4-[1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]piperidin-4-yl]piperazin-1-yl] carbonate is CCC(NC(=O)c1c(CN2CCC(N3CCN(OC(=O)OC(C)(C)C)CC3)CC2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1.
What is the InChIKey of tert-butyl [4-[1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]piperidin-4-yl]piperazin-1-yl] carbonate?
The InChIKey is NMBMOBAFRPPBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N5O5/c1-5-34(29-14-8-6-9-15-29)41-37(46)36-32-18-12-13-19-33(32)38(47)45(31-16-10-7-11-17-31)35(36)28-42-22-20-30(21-23-42)43-24-26-44(27-25-43)50-39(48)49-40(2,3)4/h6-19,30,34H,5,20-28H2,1-4H3,(H,41,46).
What are the key properties of tert-butyl [4-[1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]piperidin-4-yl]piperazin-1-yl] carbonate?
tert-butyl [4-[1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]piperidin-4-yl]piperazin-1-yl] carbonate has a molecular weight of 679.86 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]piperidin-4-yl]piperazin-1-yl] carbonate is sourced from PubChem (CID 67132828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).