diethyl (5S,7S,8S,9S)-5-[4-(diethylamino)phenyl]-1-methyl-6-oxo-3,8-diphenyl-5,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinoline-7,9-dicarboxylate

C39H42N4O5 — CID 136715898

IUPACdiethyl (5S,7S,8S,9S)-5-[4-(diethylamino)phenyl]-1-methyl-6-oxo-3,8-diphenyl-5,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinoline-7,9-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C2=C(c3c(C)nn(-c4ccccc4)c3N[C@H]2c2ccc(N(CC)CC)cc2)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1
InChIInChI=1S/C39H42N4O5/c1-6-42(7-2)27-22-20-26(21-23-27)35-33-31(29-24(5)41-43(37(29)40-35)28-18-14-11-15-19-28)32(38(45)47-8-3)30(25-16-12-10-13-17-25)34(36(33)44)39(46)48-9-4/h10-23,30,32,34-35,40H,6-9H2,1-5H3/t30-,32-,34-,35-/m0/s1
InChIKeyDTVDTSBDIDZRSY-FBXFVDDKSA-N
MW646.79 g/mol
LogP6.67
Rot. Bonds10

About diethyl (5S,7S,8S,9S)-5-[4-(diethylamino)phenyl]-1-methyl-6-oxo-3,8-diphenyl-5,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinoline-7,9-dicarboxylate

diethyl (5S,7S,8S,9S)-5-[4-(diethylamino)phenyl]-1-methyl-6-oxo-3,8-diphenyl-5,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinoline-7,9-dicarboxylate (PubChem CID 136715898) has the molecular formula C39H42N4O5 and a molecular weight of 646.79 g/mol. Its IUPAC name is diethyl (5S,7S,8S,9S)-5-[4-(diethylamino)phenyl]-1-methyl-6-oxo-3,8-diphenyl-5,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinoline-7,9-dicarboxylate.

Molecular Properties

Compound Namediethyl (5S,7S,8S,9S)-5-[4-(diethylamino)phenyl]-1-methyl-6-oxo-3,8-diphenyl-5,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinoline-7,9-dicarboxylate
PubChem CID136715898
Molecular FormulaC39H42N4O5
Molecular Weight646.79 g/mol
Exact Mass646.32
IUPAC Namediethyl (5S,7S,8S,9S)-5-[4-(diethylamino)phenyl]-1-methyl-6-oxo-3,8-diphenyl-5,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinoline-7,9-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C2=C(c3c(C)nn(-c4ccccc4)c3N[C@H]2c2ccc(N(CC)CC)cc2)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1
InChIInChI=1S/C39H42N4O5/c1-6-42(7-2)27-22-20-26(21-23-27)35-33-31(29-24(5)41-43(37(29)40-35)28-18-14-11-15-19-28)32(38(45)47-8-3)30(25-16-12-10-13-17-25)34(36(33)44)39(46)48-9-4/h10-23,30,32,34-35,40H,6-9H2,1-5H3/t30-,32-,34-,35-/m0/s1
InChIKeyDTVDTSBDIDZRSY-FBXFVDDKSA-N
XLogP6.67
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5S,6S)-2-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135896471
diethyl (3aS,5R,7S,8R,9R,9bR)-5-(4-hydroxyphenyl)-1-methyl-6-oxo-3,8-diphenyl-4,5,7,8,9,9b-hexahydro-3aH-pyrazolo[3,4-c]isoquinoline-7,9-dicarboxylate
CID 94855203
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(4S)-4-[4-(diethylamino)phenyl]-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
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ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate
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CID 15261796
ethyl (6R,7S)-7-[4-(diethylamino)phenyl]-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2142069
benzyl 4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
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ethyl (4R)-6-[(N-ethylanilino)methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92690787
ethyl (4S)-6-[(N-ethylanilino)methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92690788

Frequently Asked Questions

What is the IUPAC name of diethyl (5S,7S,8S,9S)-5-[4-(diethylamino)phenyl]-1-methyl-6-oxo-3,8-diphenyl-5,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinoline-7,9-dicarboxylate?
The IUPAC name of diethyl (5S,7S,8S,9S)-5-[4-(diethylamino)phenyl]-1-methyl-6-oxo-3,8-diphenyl-5,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinoline-7,9-dicarboxylate (CID 136715898) is diethyl (5S,7S,8S,9S)-5-[4-(diethylamino)phenyl]-1-methyl-6-oxo-3,8-diphenyl-5,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinoline-7,9-dicarboxylate.
What is the SMILES notation for diethyl (5S,7S,8S,9S)-5-[4-(diethylamino)phenyl]-1-methyl-6-oxo-3,8-diphenyl-5,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinoline-7,9-dicarboxylate?
The canonical SMILES for diethyl (5S,7S,8S,9S)-5-[4-(diethylamino)phenyl]-1-methyl-6-oxo-3,8-diphenyl-5,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinoline-7,9-dicarboxylate is CCOC(=O)[C@@H]1C(=O)C2=C(c3c(C)nn(-c4ccccc4)c3N[C@H]2c2ccc(N(CC)CC)cc2)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1.
What is the InChIKey of diethyl (5S,7S,8S,9S)-5-[4-(diethylamino)phenyl]-1-methyl-6-oxo-3,8-diphenyl-5,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinoline-7,9-dicarboxylate?
The InChIKey is DTVDTSBDIDZRSY-FBXFVDDKSA-N. The full InChI is InChI=1S/C39H42N4O5/c1-6-42(7-2)27-22-20-26(21-23-27)35-33-31(29-24(5)41-43(37(29)40-35)28-18-14-11-15-19-28)32(38(45)47-8-3)30(25-16-12-10-13-17-25)34(36(33)44)39(46)48-9-4/h10-23,30,32,34-35,40H,6-9H2,1-5H3/t30-,32-,34-,35-/m0/s1.
What are the key properties of diethyl (5S,7S,8S,9S)-5-[4-(diethylamino)phenyl]-1-methyl-6-oxo-3,8-diphenyl-5,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinoline-7,9-dicarboxylate?
diethyl (5S,7S,8S,9S)-5-[4-(diethylamino)phenyl]-1-methyl-6-oxo-3,8-diphenyl-5,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinoline-7,9-dicarboxylate has a molecular weight of 646.79 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (5S,7S,8S,9S)-5-[4-(diethylamino)phenyl]-1-methyl-6-oxo-3,8-diphenyl-5,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinoline-7,9-dicarboxylate is sourced from PubChem (CID 136715898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).