tert-butyl 5-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C36H48N4O7S — CID 177252114

IUPACtert-butyl 5-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CCN(S(=O)(=O)c2cccc3c2CCN(C(=O)OC(C)(C)C)C3C)CC1
InChIInChI=1S/C36H48N4O7S/c1-23-24(2)34(41)37(7)21-29(23)26-19-31(45-8)30(32(20-26)46-9)22-38-15-17-39(18-16-38)48(43,44)33-12-10-11-27-25(3)40(14-13-28(27)33)35(42)47-36(4,5)6/h10-12,19-21,25H,13-18,22H2,1-9H3
InChIKeyOMPOURXKJDAYSR-UHFFFAOYSA-N
MW680.87 g/mol
LogP5.05
Rot. Bonds7

About tert-butyl 5-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 177252114) has the molecular formula C36H48N4O7S and a molecular weight of 680.87 g/mol. Its IUPAC name is tert-butyl 5-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID177252114
Molecular FormulaC36H48N4O7S
Molecular Weight680.87 g/mol
Exact Mass680.32
IUPAC Nametert-butyl 5-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CCN(S(=O)(=O)c2cccc3c2CCN(C(=O)OC(C)(C)C)C3C)CC1
InChIInChI=1S/C36H48N4O7S/c1-23-24(2)34(41)37(7)21-29(23)26-19-31(45-8)30(32(20-26)46-9)22-38-15-17-39(18-16-38)48(43,44)33-12-10-11-27-25(3)40(14-13-28(27)33)35(42)47-36(4,5)6/h10-12,19-21,25H,13-18,22H2,1-9H3
InChIKeyOMPOURXKJDAYSR-UHFFFAOYSA-N
XLogP5.05
TPSA110.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.87
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 5-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazine-1-carboxylate
CID 164720289
2-[5-[[(2S)-4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2-methylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile
CID 177252038
2-[5-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile
CID 177252104
(E)-2-[(1S)-5-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile
CID 177321976
2-[5-[(3R)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]pyrrolidin-3-yl]oxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile
CID 177251977
(E)-2-[5-[[(2R,5S)-4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile
CID 177322076
(2Z)-3-[5-[[7-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[1-(methoxymethyl)cyclopropyl]methylidene]but-3-enenitrile;hydrate
CID 177322199
tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 149428557
2-[7-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-1,4-diazepan-1-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile
CID 177252099
tert-butyl 5-iodo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 171086813
(Z)-2-[5-[[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 177321756
(E)-2-[(1R)-5-[[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile
CID 177322083

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 177252114) is tert-butyl 5-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CCN(S(=O)(=O)c2cccc3c2CCN(C(=O)OC(C)(C)C)C3C)CC1.
What is the InChIKey of tert-butyl 5-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is OMPOURXKJDAYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N4O7S/c1-23-24(2)34(41)37(7)21-29(23)26-19-31(45-8)30(32(20-26)46-9)22-38-15-17-39(18-16-38)48(43,44)33-12-10-11-27-25(3)40(14-13-28(27)33)35(42)47-36(4,5)6/h10-12,19-21,25H,13-18,22H2,1-9H3.
What are the key properties of tert-butyl 5-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 680.87 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 177252114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).