[2-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]-1-phenylethyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate

C33H31BrN4O5 — CID 54233141

IUPAC[2-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]-1-phenylethyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESO=C(NCC(OC(=O)C1NCCc2ccccc21)c1ccccc1)OCCN(C(=O)c1cncc(Br)c1)c1ccccc1
InChIInChI=1S/C33H31BrN4O5/c34-26-19-25(20-35-21-26)31(39)38(27-12-5-2-6-13-27)17-18-42-33(41)37-22-29(24-10-3-1-4-11-24)43-32(40)30-28-14-8-7-9-23(28)15-16-36-30/h1-14,19-21,29-30,36H,15-18,22H2,(H,37,41)
InChIKeyQKRDIFSMXXQUFB-UHFFFAOYSA-N
MW643.54 g/mol
LogP5.39
Rot. Bonds10

About [2-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]-1-phenylethyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate

[2-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]-1-phenylethyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate (PubChem CID 54233141) has the molecular formula C33H31BrN4O5 and a molecular weight of 643.54 g/mol. Its IUPAC name is [2-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]-1-phenylethyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]-1-phenylethyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
PubChem CID54233141
Molecular FormulaC33H31BrN4O5
Molecular Weight643.54 g/mol
Exact Mass642.15
IUPAC Name[2-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]-1-phenylethyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESO=C(NCC(OC(=O)C1NCCc2ccccc21)c1ccccc1)OCCN(C(=O)c1cncc(Br)c1)c1ccccc1
InChIInChI=1S/C33H31BrN4O5/c34-26-19-25(20-35-21-26)31(39)38(27-12-5-2-6-13-27)17-18-42-33(41)37-22-29(24-10-3-1-4-11-24)43-32(40)30-28-14-8-7-9-23(28)15-16-36-30/h1-14,19-21,29-30,36H,15-18,22H2,(H,37,41)
InChIKeyQKRDIFSMXXQUFB-UHFFFAOYSA-N
XLogP5.39
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.54
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

TCV-309 cation
CID 6918167
2-[3-(N-(5-fluoro-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 22162928
2-[3-(N-(5-fluoropyridine-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 54544624
1-[[2-[(5-bromopyridine-3-carbonyl)amino]-1-(4-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate
CID 67868424
1-[[2-[(5-bromopyridine-3-carbonyl)amino]-1-(2-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate
CID 67868793
1-[[2-[(5-bromopyridine-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate
CID 67869523
benzyl N-[2-[2-[(3-acetamido-5-bromopyridine-2-carbonyl)amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 177118809
benzyl N-[2-[2-[(3-amino-5-bromopyridine-2-carbonyl)amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 177119086
benzyl N-[2-[2-[[5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 177119144
benzyl N-[2-[2-[[5-bromo-3-(diacetylamino)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 177119179
1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate
CID 67868152
1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(2-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate
CID 67868368

Frequently Asked Questions

What is the IUPAC name of [2-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]-1-phenylethyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The IUPAC name of [2-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]-1-phenylethyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate (CID 54233141) is [2-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]-1-phenylethyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate.
What is the SMILES notation for [2-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]-1-phenylethyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The canonical SMILES for [2-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]-1-phenylethyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate is O=C(NCC(OC(=O)C1NCCc2ccccc21)c1ccccc1)OCCN(C(=O)c1cncc(Br)c1)c1ccccc1.
What is the InChIKey of [2-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]-1-phenylethyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The InChIKey is QKRDIFSMXXQUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31BrN4O5/c34-26-19-25(20-35-21-26)31(39)38(27-12-5-2-6-13-27)17-18-42-33(41)37-22-29(24-10-3-1-4-11-24)43-32(40)30-28-14-8-7-9-23(28)15-16-36-30/h1-14,19-21,29-30,36H,15-18,22H2,(H,37,41).
What are the key properties of [2-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]-1-phenylethyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
[2-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]-1-phenylethyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate has a molecular weight of 643.54 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]-1-phenylethyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate is sourced from PubChem (CID 54233141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).