2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6-(1-methyl-2-oxoquinolin-8-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C44H45FN8O3 — CID 166819074

IUPAC2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6-(1-methyl-2-oxoquinolin-8-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C)C4)c(-c3c(C)ccnc3C)c3c2CCN(c2cccc4ccc(=O)n(C)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C44H45FN8O3/c1-27-15-19-47-29(3)39(27)40-35-26-51(36-10-6-8-30-12-13-38(54)50(5)41(30)36)21-17-34(35)42(52-22-23-53(44(55)28(2)45)32(25-52)14-18-46)48-43(40)56-37-11-7-9-31-24-49(4)20-16-33(31)37/h6-13,15,19,32H,2,14,16-17,20-26H2,1,3-5H3/t32-/m0/s1
InChIKeyYRLQBIOIERXBMT-YTTGMZPUSA-N
MW752.90 g/mol
LogP6.37
Rot. Bonds7

About 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6-(1-methyl-2-oxoquinolin-8-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6-(1-methyl-2-oxoquinolin-8-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 166819074) has the molecular formula C44H45FN8O3 and a molecular weight of 752.90 g/mol. Its IUPAC name is 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6-(1-methyl-2-oxoquinolin-8-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6-(1-methyl-2-oxoquinolin-8-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID166819074
Molecular FormulaC44H45FN8O3
Molecular Weight752.90 g/mol
Exact Mass752.36
IUPAC Name2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6-(1-methyl-2-oxoquinolin-8-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C)C4)c(-c3c(C)ccnc3C)c3c2CCN(c2cccc4ccc(=O)n(C)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C44H45FN8O3/c1-27-15-19-47-29(3)39(27)40-35-26-51(36-10-6-8-30-12-13-38(54)50(5)41(30)36)21-17-34(35)42(52-22-23-53(44(55)28(2)45)32(25-52)14-18-46)48-43(40)56-37-11-7-9-31-24-49(4)20-16-33(31)37/h6-13,15,19,32H,2,14,16-17,20-26H2,1,3-5H3/t32-/m0/s1
InChIKeyYRLQBIOIERXBMT-YTTGMZPUSA-N
XLogP6.37
TPSA110.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.90
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6-(1-methyl-2-oxoquinolin-8-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6-(1-methyl-2-oxoquinolin-8-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6-(1-methyl-2-oxoquinolin-8-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 166819074) is 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6-(1-methyl-2-oxoquinolin-8-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6-(1-methyl-2-oxoquinolin-8-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6-(1-methyl-2-oxoquinolin-8-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C)C4)c(-c3c(C)ccnc3C)c3c2CCN(c2cccc4ccc(=O)n(C)c24)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6-(1-methyl-2-oxoquinolin-8-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is YRLQBIOIERXBMT-YTTGMZPUSA-N. The full InChI is InChI=1S/C44H45FN8O3/c1-27-15-19-47-29(3)39(27)40-35-26-51(36-10-6-8-30-12-13-38(54)50(5)41(30)36)21-17-34(35)42(52-22-23-53(44(55)28(2)45)32(25-52)14-18-46)48-43(40)56-37-11-7-9-31-24-49(4)20-16-33(31)37/h6-13,15,19,32H,2,14,16-17,20-26H2,1,3-5H3/t32-/m0/s1.
What are the key properties of 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6-(1-methyl-2-oxoquinolin-8-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6-(1-methyl-2-oxoquinolin-8-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 752.90 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6-(1-methyl-2-oxoquinolin-8-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 166819074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).