(E)-3-(6-bromo-2-pyridinyl)-2-[6-[[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]prop-2-enenitrile

C39H37BrN6O4 — CID 177322023

IUPAC(E)-3-(6-bromo-2-pyridinyl)-2-[6-[[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]prop-2-enenitrile
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)Cc1ccc2c(c1)CCN(C(=O)/C(C#N)=C/c1cccc(Br)n1)C2C
InChIInChI=1S/C39H37BrN6O4/c1-24-30-10-9-25(15-26(30)12-14-46(24)38(47)28(19-41)16-29-7-6-8-37(40)43-29)21-44(2)22-34-35(49-4)17-27(18-36(34)50-5)33-23-45(3)39(48)32-20-42-13-11-31(32)33/h6-11,13,15-18,20,23-24H,12,14,21-22H2,1-5H3/b28-16+
InChIKeyOXMATEFKXLZRSO-LQKURTRISA-N
MW733.67 g/mol
LogP6.46
Rot. Bonds9

About (E)-3-(6-bromo-2-pyridinyl)-2-[6-[[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]prop-2-enenitrile

(E)-3-(6-bromo-2-pyridinyl)-2-[6-[[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]prop-2-enenitrile (PubChem CID 177322023) has the molecular formula C39H37BrN6O4 and a molecular weight of 733.67 g/mol. Its IUPAC name is (E)-3-(6-bromo-2-pyridinyl)-2-[6-[[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(6-bromo-2-pyridinyl)-2-[6-[[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]prop-2-enenitrile
PubChem CID177322023
Molecular FormulaC39H37BrN6O4
Molecular Weight733.67 g/mol
Exact Mass732.21
IUPAC Name(E)-3-(6-bromo-2-pyridinyl)-2-[6-[[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]prop-2-enenitrile
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)Cc1ccc2c(c1)CCN(C(=O)/C(C#N)=C/c1cccc(Br)n1)C2C
InChIInChI=1S/C39H37BrN6O4/c1-24-30-10-9-25(15-26(30)12-14-46(24)38(47)28(19-41)16-29-7-6-8-37(40)43-29)21-44(2)22-34-35(49-4)17-27(18-36(34)50-5)33-23-45(3)39(48)32-20-42-13-11-31(32)33/h6-11,13,15-18,20,23-24H,12,14,21-22H2,1-5H3/b28-16+
InChIKeyOXMATEFKXLZRSO-LQKURTRISA-N
XLogP6.46
TPSA113.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.67
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(6-bromo-2-pyridinyl)-2-[6-[[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]prop-2-enenitrile with MolForge

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Related Compounds

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-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 177251978
(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
4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one;ethane
CID 176971634
4-[4-[[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl-methylamino]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
CID 154672337
methyl 3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]bicyclo[1.1.0]butane-1-carboxylate
CID 154672012
4-[4-[[(3-amino-1-bicyclo[1.1.1]pentanyl)-methylamino]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
CID 154672366
2-[2-[4-[[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl-methylamino]methyl]phenyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
CID 177251981
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
4-[4-[(4-iodopiperazin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
CID 167116914
(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
(E)-2-cyano-N-[1-[4-[3-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide
CID 164531674
4-(3,5-dimethoxy-4-propylphenyl)-2-methyl-2,7-naphthyridin-1-one
CID 160742919

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-[6-[[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]prop-2-enenitrile?
The IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-[6-[[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]prop-2-enenitrile (CID 177322023) is (E)-3-(6-bromo-2-pyridinyl)-2-[6-[[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(6-bromo-2-pyridinyl)-2-[6-[[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(6-bromo-2-pyridinyl)-2-[6-[[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]prop-2-enenitrile is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)Cc1ccc2c(c1)CCN(C(=O)/C(C#N)=C/c1cccc(Br)n1)C2C.
What is the InChIKey of (E)-3-(6-bromo-2-pyridinyl)-2-[6-[[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]prop-2-enenitrile?
The InChIKey is OXMATEFKXLZRSO-LQKURTRISA-N. The full InChI is InChI=1S/C39H37BrN6O4/c1-24-30-10-9-25(15-26(30)12-14-46(24)38(47)28(19-41)16-29-7-6-8-37(40)43-29)21-44(2)22-34-35(49-4)17-27(18-36(34)50-5)33-23-45(3)39(48)32-20-42-13-11-31(32)33/h6-11,13,15-18,20,23-24H,12,14,21-22H2,1-5H3/b28-16+.
What are the key properties of (E)-3-(6-bromo-2-pyridinyl)-2-[6-[[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]prop-2-enenitrile?
(E)-3-(6-bromo-2-pyridinyl)-2-[6-[[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]prop-2-enenitrile has a molecular weight of 733.67 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-bromo-2-pyridinyl)-2-[6-[[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 177322023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).