tert-butyl 6,7-diacetyl-1-[[4-(4-acetyl-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C32H34N2O5 — CID 24991418

IUPACtert-butyl 6,7-diacetyl-1-[[4-(4-acetyl-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(=O)c1cc2c(cc1C(C)=O)C(Cc1ccc(-c3cnccc3C(C)=O)cc1)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C32H34N2O5/c1-19(35)25-11-13-33-18-29(25)23-9-7-22(8-10-23)15-30-28-17-27(21(3)37)26(20(2)36)16-24(28)12-14-34(30)31(38)39-32(4,5)6/h7-11,13,16-18,30H,12,14-15H2,1-6H3
InChIKeyVJTVBWMWMDTUAB-UHFFFAOYSA-N
MW526.63 g/mol
LogP6.43
Rot. Bonds6

About tert-butyl 6,7-diacetyl-1-[[4-(4-acetyl-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6,7-diacetyl-1-[[4-(4-acetyl-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 24991418) has the molecular formula C32H34N2O5 and a molecular weight of 526.63 g/mol. Its IUPAC name is tert-butyl 6,7-diacetyl-1-[[4-(4-acetyl-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,7-diacetyl-1-[[4-(4-acetyl-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID24991418
Molecular FormulaC32H34N2O5
Molecular Weight526.63 g/mol
Exact Mass526.25
IUPAC Nametert-butyl 6,7-diacetyl-1-[[4-(4-acetyl-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(=O)c1cc2c(cc1C(C)=O)C(Cc1ccc(-c3cnccc3C(C)=O)cc1)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C32H34N2O5/c1-19(35)25-11-13-33-18-29(25)23-9-7-22(8-10-23)15-30-28-17-27(21(3)37)26(20(2)36)16-24(28)12-14-34(30)31(38)39-32(4,5)6/h7-11,13,16-18,30H,12,14-15H2,1-6H3
InChIKeyVJTVBWMWMDTUAB-UHFFFAOYSA-N
XLogP6.43
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,7-diacetyl-1-[[4-(4-acetyl-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6,7-diacetyl-1-[[4-(4-acetyl-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 24991418) is tert-butyl 6,7-diacetyl-1-[[4-(4-acetyl-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6,7-diacetyl-1-[[4-(4-acetyl-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6,7-diacetyl-1-[[4-(4-acetyl-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(=O)c1cc2c(cc1C(C)=O)C(Cc1ccc(-c3cnccc3C(C)=O)cc1)N(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 6,7-diacetyl-1-[[4-(4-acetyl-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VJTVBWMWMDTUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O5/c1-19(35)25-11-13-33-18-29(25)23-9-7-22(8-10-23)15-30-28-17-27(21(3)37)26(20(2)36)16-24(28)12-14-34(30)31(38)39-32(4,5)6/h7-11,13,16-18,30H,12,14-15H2,1-6H3.
What are the key properties of tert-butyl 6,7-diacetyl-1-[[4-(4-acetyl-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6,7-diacetyl-1-[[4-(4-acetyl-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 526.63 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,7-diacetyl-1-[[4-(4-acetyl-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 24991418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).