tert-butyl 1-[3-[N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-fluorophenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-2-methoxy-4-methylphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate

C36H46FN6O4+ — CID 171095057

IUPACtert-butyl 1-[3-[N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-fluorophenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-2-methoxy-4-methylphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
SMILESC/C=N\N1C=CC(Oc2ccc(N/C(=N\C=C\CCC)c3c(C)ccc([N+]4=CCN(C(=O)OC(C)(C)C)CC4)c3OC)cc2F)=CC1
InChIInChI=1S/C36H46FN6O4/c1-8-10-11-18-38-34(40-27-13-15-31(29(37)25-27)46-28-16-19-43(20-17-28)39-9-2)32-26(3)12-14-30(33(32)45-7)41-21-23-42(24-22-41)35(44)47-36(4,5)6/h9,11-19,21,25H,8,10,20,22-24H2,1-7H3,(H,38,40)/q+1/b18-11+,39-9-
InChIKeyHKMXMRSOLXYQKH-ZHWOQGOBSA-N
MW645.80 g/mol
LogP7.38
Rot. Bonds10

About tert-butyl 1-[3-[N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-fluorophenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-2-methoxy-4-methylphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate

tert-butyl 1-[3-[N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-fluorophenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-2-methoxy-4-methylphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate (PubChem CID 171095057) has the molecular formula C36H46FN6O4+ and a molecular weight of 645.80 g/mol. Its IUPAC name is tert-butyl 1-[3-[N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-fluorophenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-2-methoxy-4-methylphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[3-[N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-fluorophenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-2-methoxy-4-methylphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
PubChem CID171095057
Molecular FormulaC36H46FN6O4+
Molecular Weight645.80 g/mol
Exact Mass645.36
IUPAC Nametert-butyl 1-[3-[N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-fluorophenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-2-methoxy-4-methylphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
SMILESC/C=N\N1C=CC(Oc2ccc(N/C(=N\C=C\CCC)c3c(C)ccc([N+]4=CCN(C(=O)OC(C)(C)C)CC4)c3OC)cc2F)=CC1
InChIInChI=1S/C36H46FN6O4/c1-8-10-11-18-38-34(40-27-13-15-31(29(37)25-27)46-28-16-19-43(20-17-28)39-9-2)32-26(3)12-14-30(33(32)45-7)41-21-23-42(24-22-41)35(44)47-36(4,5)6/h9,11-19,21,25H,8,10,20,22-24H2,1-7H3,(H,38,40)/q+1/b18-11+,39-9-
InChIKeyHKMXMRSOLXYQKH-ZHWOQGOBSA-N
XLogP7.38
TPSA91.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.80
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl 1-[3-[N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-fluorophenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-2-methoxy-4-methylphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(E)-but-1-enyl]-3-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-fluorophenyl]-2-methoxy-6-methylbenzenecarboximidamide
CID 171094914
(2Z,4Z)-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-5-methylphenyl]-3-methoxy-N'-methyl-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide
CID 171094981
(2Z,4Z)-N'-[(E)-but-1-enyl]-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2,5-difluorophenyl]-3-methoxy-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide;but-1-yne
CID 171094523
tert-butyl 1-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
CID 171095265
tert-butyl 7-(4-acetamido-2-fluorophenoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 57440311
tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate
CID 103817894
tert-butyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 65143046
tert-butyl (3S)-3-[(3-fluoro-4-methoxyphenyl)carbamoyl]morpholine-4-carboxylate
CID 99811573
tert-butyl 4-[2-fluoro-4-[[3-methoxy-4-[(E)-pent-2-en-3-yl]phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 165118355
tert-butyl 4-[4-(3-ethoxycarbonylpentylamino)-2-fluorophenyl]piperidine-1-carboxylate
CID 170073420
tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 58830572
tert-butyl 4-[2,4-difluoro-5-[(1-oxo-2H-thiopyran-4-yl)oxy]phenyl]piperazine-1-carboxylate
CID 175521257

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[3-[N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-fluorophenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-2-methoxy-4-methylphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate?
The IUPAC name of tert-butyl 1-[3-[N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-fluorophenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-2-methoxy-4-methylphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate (CID 171095057) is tert-butyl 1-[3-[N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-fluorophenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-2-methoxy-4-methylphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[3-[N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-fluorophenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-2-methoxy-4-methylphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate?
The canonical SMILES for tert-butyl 1-[3-[N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-fluorophenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-2-methoxy-4-methylphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate is C/C=N\N1C=CC(Oc2ccc(N/C(=N\C=C\CCC)c3c(C)ccc([N+]4=CCN(C(=O)OC(C)(C)C)CC4)c3OC)cc2F)=CC1.
What is the InChIKey of tert-butyl 1-[3-[N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-fluorophenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-2-methoxy-4-methylphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate?
The InChIKey is HKMXMRSOLXYQKH-ZHWOQGOBSA-N. The full InChI is InChI=1S/C36H46FN6O4/c1-8-10-11-18-38-34(40-27-13-15-31(29(37)25-27)46-28-16-19-43(20-17-28)39-9-2)32-26(3)12-14-30(33(32)45-7)41-21-23-42(24-22-41)35(44)47-36(4,5)6/h9,11-19,21,25H,8,10,20,22-24H2,1-7H3,(H,38,40)/q+1/b18-11+,39-9-.
What are the key properties of tert-butyl 1-[3-[N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-fluorophenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-2-methoxy-4-methylphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate?
tert-butyl 1-[3-[N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-fluorophenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-2-methoxy-4-methylphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate has a molecular weight of 645.80 g/mol, XLogP of 7.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[3-[N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-fluorophenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-2-methoxy-4-methylphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate is sourced from PubChem (CID 171095057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).