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

C41H53N5O4 — CID 177252038

IUPAC2-[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
SMILESCOc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CCN(Cc2cccc3c2CCN(C(=O)C(C#N)=CC(C)(C)C)C3C)[C@@H](C)C1
InChIInChI=1S/C41H53N5O4/c1-26-22-44(25-36-37(49-9)18-31(19-38(36)50-10)35-24-43(8)39(47)28(3)27(35)2)16-17-45(26)23-30-12-11-13-33-29(4)46(15-14-34(30)33)40(48)32(21-42)20-41(5,6)7/h11-13,18-20,24,26,29H,14-17,22-23,25H2,1-10H3/t26-,29?/m0/s1
InChIKeyALSKYIRDISRAAH-QUWDGAPNSA-N
MW679.91 g/mol
LogP6.33
Rot. Bonds8

About 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

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 (PubChem CID 177252038) has the molecular formula C41H53N5O4 and a molecular weight of 679.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID177252038
Molecular FormulaC41H53N5O4
Molecular Weight679.91 g/mol
Exact Mass679.41
IUPAC Name2-[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
SMILESCOc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CCN(Cc2cccc3c2CCN(C(=O)C(C#N)=CC(C)(C)C)C3C)[C@@H](C)C1
InChIInChI=1S/C41H53N5O4/c1-26-22-44(25-36-37(49-9)18-31(19-38(36)50-10)35-24-43(8)39(47)28(3)27(35)2)16-17-45(26)23-30-12-11-13-33-29(4)46(15-14-34(30)33)40(48)32(21-42)20-41(5,6)7/h11-13,18-20,24,26,29H,14-17,22-23,25H2,1-10H3/t26-,29?/m0/s1
InChIKeyALSKYIRDISRAAH-QUWDGAPNSA-N
XLogP6.33
TPSA91.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.91
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
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
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-[(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
(E)-2-[5-[8-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile
CID 177322010
2-[7-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]azetidin-3-yl]-methylamino]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile
CID 177252062
2-[7-[8-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile
CID 177252024
(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
(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
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
(E)-1-[5-[[4-[[4-[(1Z)-3,4-dimethyl-1-[methyl(2-oxoethenyl)amino]penta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-2-methylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethynyl-4,4-dimethylpent-2-en-1-one
CID 171086692
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CCN(Cc2cccc3c2CCN(C(=O)C(C#N)=CC(C)(C)C)C3C)[C@@H](C)C1.
What is the InChIKey of 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?
The InChIKey is ALSKYIRDISRAAH-QUWDGAPNSA-N. The full InChI is InChI=1S/C41H53N5O4/c1-26-22-44(25-36-37(49-9)18-31(19-38(36)50-10)35-24-43(8)39(47)28(3)27(35)2)16-17-45(26)23-30-12-11-13-33-29(4)46(15-14-34(30)33)40(48)32(21-42)20-41(5,6)7/h11-13,18-20,24,26,29H,14-17,22-23,25H2,1-10H3/t26-,29?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 679.91 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177252038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).