methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate

C27H22BrN5O2 — CID 140791903

IUPACmethyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILES[C-]#[N+]c1ccc(-c2cccc3c(Br)c(N4CCN(c5ccc(C(=O)OC)cn5)CC4)cnc23)cc1
InChIInChI=1S/C27H22BrN5O2/c1-29-20-9-6-18(7-10-20)21-4-3-5-22-25(28)23(17-31-26(21)22)32-12-14-33(15-13-32)24-11-8-19(16-30-24)27(34)35-2/h3-11,16-17H,12-15H2,2H3
InChIKeyJRNZEGCBWZTWAQ-UHFFFAOYSA-N
MW528.41 g/mol
LogP5.72
Rot. Bonds4

About methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate

methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 140791903) has the molecular formula C27H22BrN5O2 and a molecular weight of 528.41 g/mol. Its IUPAC name is methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID140791903
Molecular FormulaC27H22BrN5O2
Molecular Weight528.41 g/mol
Exact Mass527.10
IUPAC Namemethyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILES[C-]#[N+]c1ccc(-c2cccc3c(Br)c(N4CCN(c5ccc(C(=O)OC)cn5)CC4)cnc23)cc1
InChIInChI=1S/C27H22BrN5O2/c1-29-20-9-6-18(7-10-20)21-4-3-5-22-25(28)23(17-31-26(21)22)32-12-14-33(15-13-32)24-11-8-19(16-30-24)27(34)35-2/h3-11,16-17H,12-15H2,2H3
InChIKeyJRNZEGCBWZTWAQ-UHFFFAOYSA-N
XLogP5.72
TPSA62.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.41
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

1-methyl-2,3,4,5-tetrahydro-1H-azepino[2,3-b]quinolin-6-amine 5-bromonicotinate
CID 645234
Methyl 3-(3-(1-(quinolin-2-yl)azetidin-3-yl)pyrazin-2-yl)benzoate
CID 58547203
Ethyl 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]isoquinoline-4-carboxylate
CID 16030628
Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate
CID 134133221
Methyl 6-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]pyridine-3-carboxylate
CID 130366429
4-[[2-(5-Bromo-2-fluorophenyl)pteridin-4-yl]amino]nicotinic Acid Methyl Ester
CID 57742379
2-[2-(2-Bromophenyl)-6-quinolyl]-3-cyclohexyl-imidazo[4,5-b]pyridine-6-carboxylic acid
CID 5276096
Methyl 3-[3-(3-fluoro-1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate
CID 70168836
Methyl 6-amino-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxylate
CID 89537509
Methyl 5-fluoro-6-(pyridin-3-ylamino)-2-(quinolin-3-ylamino)pyridine-3-carboxylate
CID 89538429
Methyl 6-(benzylamino)-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxylate
CID 89546859
methyl 5-fluoro-6-[[(1R,2S)-2-methylcyclohexyl]amino]-2-(quinolin-3-ylamino)pyridine-3-carboxylate
CID 89553402

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate (CID 140791903) is methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate is [C-]#[N+]c1ccc(-c2cccc3c(Br)c(N4CCN(c5ccc(C(=O)OC)cn5)CC4)cnc23)cc1.
What is the InChIKey of methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is JRNZEGCBWZTWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN5O2/c1-29-20-9-6-18(7-10-20)21-4-3-5-22-25(28)23(17-31-26(21)22)32-12-14-33(15-13-32)24-11-8-19(16-30-24)27(34)35-2/h3-11,16-17H,12-15H2,2H3.
What are the key properties of methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate?
methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 528.41 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 140791903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).