2-(4-bromophenyl)-N-[4-[[4-[[2-(4-bromophenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]cyclohexyl]quinoline-4-carboxamide

C45H42Br2N4O2 — CID 4200955

IUPAC2-(4-bromophenyl)-N-[4-[[4-[[2-(4-bromophenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]cyclohexyl]quinoline-4-carboxamide
SMILESO=C(NC1CCC(CC2CCC(NC(=O)c3cc(-c4ccc(Br)cc4)nc4ccccc34)CC2)CC1)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C45H42Br2N4O2/c46-32-17-13-30(14-18-32)42-26-38(36-5-1-3-7-40(36)50-42)44(52)48-34-21-9-28(10-22-34)25-29-11-23-35(24-12-29)49-45(53)39-27-43(31-15-19-33(47)20-16-31)51-41-8-4-2-6-37(39)41/h1-8,13-20,26-29,34-35H,9-12,21-25H2,(H,48,52)(H,49,53)
InChIKeyFXBHFNBFPAGHBL-UHFFFAOYSA-N
MW830.67 g/mol
LogP11.31
Rot. Bonds8

About 2-(4-bromophenyl)-N-[4-[[4-[[2-(4-bromophenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]cyclohexyl]quinoline-4-carboxamide

2-(4-bromophenyl)-N-[4-[[4-[[2-(4-bromophenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]cyclohexyl]quinoline-4-carboxamide (PubChem CID 4200955) has the molecular formula C45H42Br2N4O2 and a molecular weight of 830.67 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[4-[[4-[[2-(4-bromophenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]cyclohexyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[4-[[4-[[2-(4-bromophenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]cyclohexyl]quinoline-4-carboxamide
PubChem CID4200955
Molecular FormulaC45H42Br2N4O2
Molecular Weight830.67 g/mol
Exact Mass828.17
IUPAC Name2-(4-bromophenyl)-N-[4-[[4-[[2-(4-bromophenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]cyclohexyl]quinoline-4-carboxamide
SMILESO=C(NC1CCC(CC2CCC(NC(=O)c3cc(-c4ccc(Br)cc4)nc4ccccc34)CC2)CC1)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C45H42Br2N4O2/c46-32-17-13-30(14-18-32)42-26-38(36-5-1-3-7-40(36)50-42)44(52)48-34-21-9-28(10-22-34)25-29-11-23-35(24-12-29)49-45(53)39-27-43(31-15-19-33(47)20-16-31)51-41-8-4-2-6-37(39)41/h1-8,13-20,26-29,34-35H,9-12,21-25H2,(H,48,52)(H,49,53)
InChIKeyFXBHFNBFPAGHBL-UHFFFAOYSA-N
XLogP11.31
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.67
LogP ≤ 511.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[4-[[4-[[2-(4-bromophenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]cyclohexyl]quinoline-4-carboxamide?
The IUPAC name of 2-(4-bromophenyl)-N-[4-[[4-[[2-(4-bromophenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]cyclohexyl]quinoline-4-carboxamide (CID 4200955) is 2-(4-bromophenyl)-N-[4-[[4-[[2-(4-bromophenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]cyclohexyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-[4-[[4-[[2-(4-bromophenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]cyclohexyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)-N-[4-[[4-[[2-(4-bromophenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]cyclohexyl]quinoline-4-carboxamide is O=C(NC1CCC(CC2CCC(NC(=O)c3cc(-c4ccc(Br)cc4)nc4ccccc34)CC2)CC1)c1cc(-c2ccc(Br)cc2)nc2ccccc12.
What is the InChIKey of 2-(4-bromophenyl)-N-[4-[[4-[[2-(4-bromophenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]cyclohexyl]quinoline-4-carboxamide?
The InChIKey is FXBHFNBFPAGHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42Br2N4O2/c46-32-17-13-30(14-18-32)42-26-38(36-5-1-3-7-40(36)50-42)44(52)48-34-21-9-28(10-22-34)25-29-11-23-35(24-12-29)49-45(53)39-27-43(31-15-19-33(47)20-16-31)51-41-8-4-2-6-37(39)41/h1-8,13-20,26-29,34-35H,9-12,21-25H2,(H,48,52)(H,49,53).
What are the key properties of 2-(4-bromophenyl)-N-[4-[[4-[[2-(4-bromophenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]cyclohexyl]quinoline-4-carboxamide?
2-(4-bromophenyl)-N-[4-[[4-[[2-(4-bromophenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]cyclohexyl]quinoline-4-carboxamide has a molecular weight of 830.67 g/mol, XLogP of 11.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[4-[[4-[[2-(4-bromophenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]cyclohexyl]quinoline-4-carboxamide is sourced from PubChem (CID 4200955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).