[3-[N-[3-[(5-bromopyridine-3-carbonyl)amino]propanoyl]anilino]-2,2-dimethylpropyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate

C30H33BrN4O4 — CID 22162825

IUPAC[3-[N-[3-[(5-bromopyridine-3-carbonyl)amino]propanoyl]anilino]-2,2-dimethylpropyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCC(C)(COC(=O)C1NCCc2ccccc21)CN(C(=O)CCNC(=O)c1cncc(Br)c1)c1ccccc1
InChIInChI=1S/C30H33BrN4O4/c1-30(2,20-39-29(38)27-25-11-7-6-8-21(25)12-14-33-27)19-35(24-9-4-3-5-10-24)26(36)13-15-34-28(37)22-16-23(31)18-32-17-22/h3-11,16-18,27,33H,12-15,19-20H2,1-2H3,(H,34,37)
InChIKeyAABCXLRVQDHZPJ-UHFFFAOYSA-N
MW593.52 g/mol
LogP4.45
Rot. Bonds10

About [3-[N-[3-[(5-bromopyridine-3-carbonyl)amino]propanoyl]anilino]-2,2-dimethylpropyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate

[3-[N-[3-[(5-bromopyridine-3-carbonyl)amino]propanoyl]anilino]-2,2-dimethylpropyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate (PubChem CID 22162825) has the molecular formula C30H33BrN4O4 and a molecular weight of 593.52 g/mol. Its IUPAC name is [3-[N-[3-[(5-bromopyridine-3-carbonyl)amino]propanoyl]anilino]-2,2-dimethylpropyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Name[3-[N-[3-[(5-bromopyridine-3-carbonyl)amino]propanoyl]anilino]-2,2-dimethylpropyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
PubChem CID22162825
Molecular FormulaC30H33BrN4O4
Molecular Weight593.52 g/mol
Exact Mass592.17
IUPAC Name[3-[N-[3-[(5-bromopyridine-3-carbonyl)amino]propanoyl]anilino]-2,2-dimethylpropyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCC(C)(COC(=O)C1NCCc2ccccc21)CN(C(=O)CCNC(=O)c1cncc(Br)c1)c1ccccc1
InChIInChI=1S/C30H33BrN4O4/c1-30(2,20-39-29(38)27-25-11-7-6-8-21(25)12-14-33-27)19-35(24-9-4-3-5-10-24)26(36)13-15-34-28(37)22-16-23(31)18-32-17-22/h3-11,16-18,27,33H,12-15,19-20H2,1-2H3,(H,34,37)
InChIKeyAABCXLRVQDHZPJ-UHFFFAOYSA-N
XLogP4.45
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.52
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-[N-[3-[(5-bromopyridine-3-carbonyl)amino]propanoyl]anilino]-2,2-dimethylpropyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate with MolForge

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Related Compounds

3-[N-[3-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]propanoyl]anilino]propyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate chloride
CID 22162966
[2-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]-1-phenylethyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 54233141
2-phenoxyethyl N-[2-[(5-bromopyridine-3-carbonyl)amino]ethyl]-N-phenylcarbamate
CID 67868615
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
(5-methoxy-3-pyridinyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
CID 116562019
5-bromo-N-(2,3-dihydro-1H-inden-2-yl)pyridine-3-carboxamide
CID 2823446
ethyl 2-[(5-bromopyridine-3-carbonyl)amino]acetate
CID 3136484
N-[3-(cyclopropylamino)-3-oxopropyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 79377573
N-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 62842961
5-bromo-N-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]pyridine-3-carboxamide
CID 99873826
N-(3-aminopropyl)-5-bromopyridine-3-carboxamide;dihydrochloride
CID 119408157
5-bromo-N-(2,2-dimethylpropyl)pyridine-3-carboxamide
CID 61381313

Frequently Asked Questions

What is the IUPAC name of [3-[N-[3-[(5-bromopyridine-3-carbonyl)amino]propanoyl]anilino]-2,2-dimethylpropyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The IUPAC name of [3-[N-[3-[(5-bromopyridine-3-carbonyl)amino]propanoyl]anilino]-2,2-dimethylpropyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate (CID 22162825) is [3-[N-[3-[(5-bromopyridine-3-carbonyl)amino]propanoyl]anilino]-2,2-dimethylpropyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate.
What is the SMILES notation for [3-[N-[3-[(5-bromopyridine-3-carbonyl)amino]propanoyl]anilino]-2,2-dimethylpropyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The canonical SMILES for [3-[N-[3-[(5-bromopyridine-3-carbonyl)amino]propanoyl]anilino]-2,2-dimethylpropyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate is CC(C)(COC(=O)C1NCCc2ccccc21)CN(C(=O)CCNC(=O)c1cncc(Br)c1)c1ccccc1.
What is the InChIKey of [3-[N-[3-[(5-bromopyridine-3-carbonyl)amino]propanoyl]anilino]-2,2-dimethylpropyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The InChIKey is AABCXLRVQDHZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN4O4/c1-30(2,20-39-29(38)27-25-11-7-6-8-21(25)12-14-33-27)19-35(24-9-4-3-5-10-24)26(36)13-15-34-28(37)22-16-23(31)18-32-17-22/h3-11,16-18,27,33H,12-15,19-20H2,1-2H3,(H,34,37).
What are the key properties of [3-[N-[3-[(5-bromopyridine-3-carbonyl)amino]propanoyl]anilino]-2,2-dimethylpropyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
[3-[N-[3-[(5-bromopyridine-3-carbonyl)amino]propanoyl]anilino]-2,2-dimethylpropyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate has a molecular weight of 593.52 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[N-[3-[(5-bromopyridine-3-carbonyl)amino]propanoyl]anilino]-2,2-dimethylpropyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate is sourced from PubChem (CID 22162825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).