2-(3-bromophenyl)-N-[8-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide

C40H36Br2N4O2 — CID 4132785

IUPAC2-(3-bromophenyl)-N-[8-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide
SMILESO=C(NCCCCCCCCNC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)c1cc(-c2cccc(Br)c2)nc2ccccc12
InChIInChI=1S/C40H36Br2N4O2/c41-29-15-11-13-27(23-29)37-25-33(31-17-5-7-19-35(31)45-37)39(47)43-21-9-3-1-2-4-10-22-44-40(48)34-26-38(28-14-12-16-30(42)24-28)46-36-20-8-6-18-32(34)36/h5-8,11-20,23-26H,1-4,9-10,21-22H2,(H,43,47)(H,44,48)
InChIKeyRVXRGKUESVFKJA-UHFFFAOYSA-N
MW764.56 g/mol
LogP10.14
Rot. Bonds13

About 2-(3-bromophenyl)-N-[8-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide

2-(3-bromophenyl)-N-[8-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide (PubChem CID 4132785) has the molecular formula C40H36Br2N4O2 and a molecular weight of 764.56 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-[8-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3-bromophenyl)-N-[8-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide
PubChem CID4132785
Molecular FormulaC40H36Br2N4O2
Molecular Weight764.56 g/mol
Exact Mass762.12
IUPAC Name2-(3-bromophenyl)-N-[8-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide
SMILESO=C(NCCCCCCCCNC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)c1cc(-c2cccc(Br)c2)nc2ccccc12
InChIInChI=1S/C40H36Br2N4O2/c41-29-15-11-13-27(23-29)37-25-33(31-17-5-7-19-35(31)45-37)39(47)43-21-9-3-1-2-4-10-22-44-40(48)34-26-38(28-14-12-16-30(42)24-28)46-36-20-8-6-18-32(34)36/h5-8,11-20,23-26H,1-4,9-10,21-22H2,(H,43,47)(H,44,48)
InChIKeyRVXRGKUESVFKJA-UHFFFAOYSA-N
XLogP10.14
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.56
LogP ≤ 510.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenyl)-N-decylquinoline-4-carboxamide
CID 5227536
2-(3-bromophenyl)-N-[2-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]ethyl]quinoline-4-carboxamide
CID 4603852
2-(3-methylphenyl)-N-[6-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]hexyl]quinoline-4-carboxamide
CID 4535019
2-(3-bromophenyl)-N-[2-(dimethylamino)ethyl]quinoline-4-carboxamide
CID 2367409
N-dodecyl-2-phenylquinoline-4-carboxamide
CID 4169141
2-(3-bromophenyl)-N-(cyclopropylmethyl)quinoline-4-carboxamide
CID 95756265
N-(3-aminopropyl)-2-phenylquinoline-4-carboxamide
CID 162460245
N-hexyl-2-(3-methoxyphenyl)quinoline-4-carboxamide
CID 4540547
2-(3,4-dimethylphenyl)-N-nonylquinoline-4-carboxamide
CID 4090468
2-(3,4-dichlorophenyl)-N-[3-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide
CID 3705403
2-(2-chlorophenyl)-N-[8-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide
CID 5201132
2-(3-bromophenyl)-N-(2,3,4,5,6-pentafluorophenyl)quinoline-4-carboxamide
CID 3535880

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-N-[8-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide?
The IUPAC name of 2-(3-bromophenyl)-N-[8-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide (CID 4132785) is 2-(3-bromophenyl)-N-[8-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(3-bromophenyl)-N-[8-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(3-bromophenyl)-N-[8-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide is O=C(NCCCCCCCCNC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)c1cc(-c2cccc(Br)c2)nc2ccccc12.
What is the InChIKey of 2-(3-bromophenyl)-N-[8-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide?
The InChIKey is RVXRGKUESVFKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36Br2N4O2/c41-29-15-11-13-27(23-29)37-25-33(31-17-5-7-19-35(31)45-37)39(47)43-21-9-3-1-2-4-10-22-44-40(48)34-26-38(28-14-12-16-30(42)24-28)46-36-20-8-6-18-32(34)36/h5-8,11-20,23-26H,1-4,9-10,21-22H2,(H,43,47)(H,44,48).
What are the key properties of 2-(3-bromophenyl)-N-[8-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide?
2-(3-bromophenyl)-N-[8-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide has a molecular weight of 764.56 g/mol, XLogP of 10.14, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-N-[8-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide is sourced from PubChem (CID 4132785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).