2-[4-[8-bromo-4-(pyridin-3-ylmethylamino)-1,6-naphthyridin-2-yl]cyclohexyl]-1-(4-phenylphenyl)ethanone

C34H31BrN4O — CID 143090590

IUPAC2-[4-[8-bromo-4-(pyridin-3-ylmethylamino)-1,6-naphthyridin-2-yl]cyclohexyl]-1-(4-phenylphenyl)ethanone
SMILESO=C(CC1CCC(c2cc(NCc3cccnc3)c3cncc(Br)c3n2)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H31BrN4O/c35-30-22-37-21-29-32(38-20-24-5-4-16-36-19-24)18-31(39-34(29)30)27-10-8-23(9-11-27)17-33(40)28-14-12-26(13-15-28)25-6-2-1-3-7-25/h1-7,12-16,18-19,21-23,27H,8-11,17,20H2,(H,38,39)
InChIKeyVIFCIWIHYUFDDR-UHFFFAOYSA-N
MW591.55 g/mol
LogP8.61
Rot. Bonds8

About 2-[4-[8-bromo-4-(pyridin-3-ylmethylamino)-1,6-naphthyridin-2-yl]cyclohexyl]-1-(4-phenylphenyl)ethanone

2-[4-[8-bromo-4-(pyridin-3-ylmethylamino)-1,6-naphthyridin-2-yl]cyclohexyl]-1-(4-phenylphenyl)ethanone (PubChem CID 143090590) has the molecular formula C34H31BrN4O and a molecular weight of 591.55 g/mol. Its IUPAC name is 2-[4-[8-bromo-4-(pyridin-3-ylmethylamino)-1,6-naphthyridin-2-yl]cyclohexyl]-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-[4-[8-bromo-4-(pyridin-3-ylmethylamino)-1,6-naphthyridin-2-yl]cyclohexyl]-1-(4-phenylphenyl)ethanone
PubChem CID143090590
Molecular FormulaC34H31BrN4O
Molecular Weight591.55 g/mol
Exact Mass590.17
IUPAC Name2-[4-[8-bromo-4-(pyridin-3-ylmethylamino)-1,6-naphthyridin-2-yl]cyclohexyl]-1-(4-phenylphenyl)ethanone
SMILESO=C(CC1CCC(c2cc(NCc3cccnc3)c3cncc(Br)c3n2)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H31BrN4O/c35-30-22-37-21-29-32(38-20-24-5-4-16-36-19-24)18-31(39-34(29)30)27-10-8-23(9-11-27)17-33(40)28-14-12-26(13-15-28)25-6-2-1-3-7-25/h1-7,12-16,18-19,21-23,27H,8-11,17,20H2,(H,38,39)
InChIKeyVIFCIWIHYUFDDR-UHFFFAOYSA-N
XLogP8.61
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.55
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[8-bromo-4-(pyridin-3-ylmethylamino)-1,6-naphthyridin-2-yl]cyclohexyl]-1-(4-phenylphenyl)ethanone with MolForge

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Related Compounds

3-Amino-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one
CID 10469962
2-(4-methylphenyl)-N-(4-pyridinyl)-4-quinolinecarboxamide
CID 844557
3-Bromo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one
CID 10872144
Pantherinine
CID 192598
6-bromo-N,2-dipyridin-3-ylquinoline-4-carboxamide
CID 1261800
2-(4-bromophenyl)-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
CID 1294296
2-(3-bromophenyl)-N-(pyridin-4-yl)quinoline-4-carboxamide
CID 5182253
7-(4-Bromophenyl)-4-(phenylamino)quinoline-3-carboxamide
CID 44444486
1-Phenyl-2-[4-[(7-pyridin-2-ylquinolin-4-yl)amino]phenyl]ethane-1,2-dione;hydrochloride
CID 44532208
6-bromo-3-methyl-2-phenyl-N-(2-pyridin-2-ylethyl)quinoline-4-carboxamide
CID 162644141
6-bromo-3-methyl-2-phenyl-N-(2-pyridin-2-ylpropyl)quinoline-4-carboxamide
CID 162655188
6-bromo-3-methyl-2-phenyl-N-(1-pyridin-2-ylpropan-2-yl)quinoline-4-carboxamide
CID 162664851

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-bromo-4-(pyridin-3-ylmethylamino)-1,6-naphthyridin-2-yl]cyclohexyl]-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2-[4-[8-bromo-4-(pyridin-3-ylmethylamino)-1,6-naphthyridin-2-yl]cyclohexyl]-1-(4-phenylphenyl)ethanone (CID 143090590) is 2-[4-[8-bromo-4-(pyridin-3-ylmethylamino)-1,6-naphthyridin-2-yl]cyclohexyl]-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-[4-[8-bromo-4-(pyridin-3-ylmethylamino)-1,6-naphthyridin-2-yl]cyclohexyl]-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-[4-[8-bromo-4-(pyridin-3-ylmethylamino)-1,6-naphthyridin-2-yl]cyclohexyl]-1-(4-phenylphenyl)ethanone is O=C(CC1CCC(c2cc(NCc3cccnc3)c3cncc(Br)c3n2)CC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[4-[8-bromo-4-(pyridin-3-ylmethylamino)-1,6-naphthyridin-2-yl]cyclohexyl]-1-(4-phenylphenyl)ethanone?
The InChIKey is VIFCIWIHYUFDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31BrN4O/c35-30-22-37-21-29-32(38-20-24-5-4-16-36-19-24)18-31(39-34(29)30)27-10-8-23(9-11-27)17-33(40)28-14-12-26(13-15-28)25-6-2-1-3-7-25/h1-7,12-16,18-19,21-23,27H,8-11,17,20H2,(H,38,39).
What are the key properties of 2-[4-[8-bromo-4-(pyridin-3-ylmethylamino)-1,6-naphthyridin-2-yl]cyclohexyl]-1-(4-phenylphenyl)ethanone?
2-[4-[8-bromo-4-(pyridin-3-ylmethylamino)-1,6-naphthyridin-2-yl]cyclohexyl]-1-(4-phenylphenyl)ethanone has a molecular weight of 591.55 g/mol, XLogP of 8.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-bromo-4-(pyridin-3-ylmethylamino)-1,6-naphthyridin-2-yl]cyclohexyl]-1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 143090590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).