tert-butyl 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate

C29H40N2O5S — CID 135332775

IUPACtert-butyl 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)C(C)(C)CN(C(=O)OC(C)(C)C)C3C(C)C)cc1
InChIInChI=1S/C29H40N2O5S/c1-9-37(34,35)22-13-10-20(11-14-22)17-30-26(32)21-12-15-23-24(16-21)29(7,8)18-31(25(23)19(2)3)27(33)36-28(4,5)6/h10-16,19,25H,9,17-18H2,1-8H3,(H,30,32)
InChIKeyMDQZBEGEZYRJMF-UHFFFAOYSA-N
MW528.72 g/mol
LogP5.64
Rot. Bonds6

About tert-butyl 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate

tert-butyl 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate (PubChem CID 135332775) has the molecular formula C29H40N2O5S and a molecular weight of 528.72 g/mol. Its IUPAC name is tert-butyl 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate
PubChem CID135332775
Molecular FormulaC29H40N2O5S
Molecular Weight528.72 g/mol
Exact Mass528.27
IUPAC Nametert-butyl 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)C(C)(C)CN(C(=O)OC(C)(C)C)C3C(C)C)cc1
InChIInChI=1S/C29H40N2O5S/c1-9-37(34,35)22-13-10-20(11-14-22)17-30-26(32)21-12-15-23-24(16-21)29(7,8)18-31(25(23)19(2)3)27(33)36-28(4,5)6/h10-16,19,25H,9,17-18H2,1-8H3,(H,30,32)
InChIKeyMDQZBEGEZYRJMF-UHFFFAOYSA-N
XLogP5.64
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.72
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate with MolForge

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Related Compounds

6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylic acid
CID 158799865
(1S)-N-[(4-ethylsulfonylphenyl)methyl]-4,4-dimethyl-2-[(5-methylpyrazin-2-yl)methyl]-1-propan-2-yl-1,3-dihydroisoquinoline-6-carboxamide
CID 146193552
tert-butyl 6-bromo-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate
CID 135332779
methyl 4-[[(1S)-6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylate
CID 152574951
tert-butyl 3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-(oxolan-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 118274956
(1S)-2-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 146193493
ethyl 2-[6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate
CID 153327514
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-methylpropylamino)methyl]benzamide
CID 174934667
(4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 150940872
9-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-6-propan-2-yloxycarbazole-3-carboxamide
CID 137399851
(4S)-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-fluorophenyl)methyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 135332589
N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 129034940

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate (CID 135332775) is tert-butyl 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)C(C)(C)CN(C(=O)OC(C)(C)C)C3C(C)C)cc1.
What is the InChIKey of tert-butyl 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate?
The InChIKey is MDQZBEGEZYRJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O5S/c1-9-37(34,35)22-13-10-20(11-14-22)17-30-26(32)21-12-15-23-24(16-21)29(7,8)18-31(25(23)19(2)3)27(33)36-28(4,5)6/h10-16,19,25H,9,17-18H2,1-8H3,(H,30,32).
What are the key properties of tert-butyl 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate?
tert-butyl 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate has a molecular weight of 528.72 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 135332775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).