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

C44H48FN7O2 — CID 166819063

IUPAC2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6-(5,6,7,8-tetrahydronaphthalen-1-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(c2cccc4c2CCCC4)C3)C[C@@H]1CC#N
InChIInChI=1S/C44H48FN7O2/c1-28-16-20-47-30(3)40(28)41-37-27-50(38-13-7-10-31-9-5-6-12-34(31)38)22-18-36(37)42(51-23-24-52(44(53)29(2)45)33(26-51)15-19-46)48-43(41)54-39-14-8-11-32-25-49(4)21-17-35(32)39/h7-8,10-11,13-14,16,20,33H,2,5-6,9,12,15,17-18,21-27H2,1,3-4H3/t33-/m0/s1
InChIKeyRLNASDWRWIOGHW-XIFFEERXSA-N
MW725.91 g/mol
LogP7.40
Rot. Bonds7

About 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6-(5,6,7,8-tetrahydronaphthalen-1-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-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 166819063) has the molecular formula C44H48FN7O2 and a molecular weight of 725.91 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-(5,6,7,8-tetrahydronaphthalen-1-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-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID166819063
Molecular FormulaC44H48FN7O2
Molecular Weight725.91 g/mol
Exact Mass725.39
IUPAC Name2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6-(5,6,7,8-tetrahydronaphthalen-1-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(c2cccc4c2CCCC4)C3)C[C@@H]1CC#N
InChIInChI=1S/C44H48FN7O2/c1-28-16-20-47-30(3)40(28)41-37-27-50(38-13-7-10-31-9-5-6-12-34(31)38)22-18-36(37)42(51-23-24-52(44(53)29(2)45)33(26-51)15-19-46)48-43(41)54-39-14-8-11-32-25-49(4)21-17-35(32)39/h7-8,10-11,13-14,16,20,33H,2,5-6,9,12,15,17-18,21-27H2,1,3-4H3/t33-/m0/s1
InChIKeyRLNASDWRWIOGHW-XIFFEERXSA-N
XLogP7.40
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.91
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(5,6,7,8-tetrahydronaphthalen-1-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-(5,6,7,8-tetrahydronaphthalen-1-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-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 166819063) is 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6-(5,6,7,8-tetrahydronaphthalen-1-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-(5,6,7,8-tetrahydronaphthalen-1-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-(5,6,7,8-tetrahydronaphthalen-1-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(c2cccc4c2CCCC4)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-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is RLNASDWRWIOGHW-XIFFEERXSA-N. The full InChI is InChI=1S/C44H48FN7O2/c1-28-16-20-47-30(3)40(28)41-37-27-50(38-13-7-10-31-9-5-6-12-34(31)38)22-18-36(37)42(51-23-24-52(44(53)29(2)45)33(26-51)15-19-46)48-43(41)54-39-14-8-11-32-25-49(4)21-17-35(32)39/h7-8,10-11,13-14,16,20,33H,2,5-6,9,12,15,17-18,21-27H2,1,3-4H3/t33-/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-(5,6,7,8-tetrahydronaphthalen-1-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-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 725.91 g/mol, XLogP of 7.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 166819063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).