3-bromopyridazine;3-[[(2-methoxy-4-pyridinyl)methyl-piperidin-3-ylamino]methyl]-1-methylquinolin-4-one;3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one

C54H61BrN12O4 — CID 167696702

IUPAC3-bromopyridazine;3-[[(2-methoxy-4-pyridinyl)methyl-piperidin-3-ylamino]methyl]-1-methylquinolin-4-one;3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one
SMILESBrc1cccnn1.COc1cc(CN(Cc2cn(C)c3ccccc3c2=O)C2CCCN(c3cccnn3)C2)ccn1.COc1cc(CN(Cc2cn(C)c3ccccc3c2=O)C2CCCNC2)ccn1
InChIInChI=1S/C27H30N6O2.C23H28N4O2.C4H3BrN2/c1-31-17-21(27(34)23-8-3-4-9-24(23)31)18-33(16-20-11-13-28-26(15-20)35-2)22-7-6-14-32(19-22)25-10-5-12-29-30-25;1-26-15-18(23(28)20-7-3-4-8-21(20)26)16-27(19-6-5-10-24-13-19)14-17-9-11-25-22(12-17)29-2;5-4-2-1-3-6-7-4/h3-5,8-13,15,17,22H,6-7,14,16,18-19H2,1-2H3;3-4,7-9,11-12,15,19,24H,5-6,10,13-14,16H2,1-2H3;1-3H
InChIKeyXTMUWKJYNVKQDR-UHFFFAOYSA-N
MW1022.07 g/mol
LogP7.34
Rot. Bonds13

About 3-bromopyridazine;3-[[(2-methoxy-4-pyridinyl)methyl-piperidin-3-ylamino]methyl]-1-methylquinolin-4-one;3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one

3-bromopyridazine;3-[[(2-methoxy-4-pyridinyl)methyl-piperidin-3-ylamino]methyl]-1-methylquinolin-4-one;3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one (PubChem CID 167696702) has the molecular formula C54H61BrN12O4 and a molecular weight of 1022.07 g/mol. Its IUPAC name is 3-bromopyridazine;3-[[(2-methoxy-4-pyridinyl)methyl-piperidin-3-ylamino]methyl]-1-methylquinolin-4-one;3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one.

Molecular Properties

Compound Name3-bromopyridazine;3-[[(2-methoxy-4-pyridinyl)methyl-piperidin-3-ylamino]methyl]-1-methylquinolin-4-one;3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one
PubChem CID167696702
Molecular FormulaC54H61BrN12O4
Molecular Weight1022.07 g/mol
Exact Mass1020.41
IUPAC Name3-bromopyridazine;3-[[(2-methoxy-4-pyridinyl)methyl-piperidin-3-ylamino]methyl]-1-methylquinolin-4-one;3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one
SMILESBrc1cccnn1.COc1cc(CN(Cc2cn(C)c3ccccc3c2=O)C2CCCN(c3cccnn3)C2)ccn1.COc1cc(CN(Cc2cn(C)c3ccccc3c2=O)C2CCCNC2)ccn1
InChIInChI=1S/C27H30N6O2.C23H28N4O2.C4H3BrN2/c1-31-17-21(27(34)23-8-3-4-9-24(23)31)18-33(16-20-11-13-28-26(15-20)35-2)22-7-6-14-32(19-22)25-10-5-12-29-30-25;1-26-15-18(23(28)20-7-3-4-8-21(20)26)16-27(19-6-5-10-24-13-19)14-17-9-11-25-22(12-17)29-2;5-4-2-1-3-6-7-4/h3-5,8-13,15,17,22H,6-7,14,16,18-19H2,1-2H3;3-4,7-9,11-12,15,19,24H,5-6,10,13-14,16H2,1-2H3;1-3H
InChIKeyXTMUWKJYNVKQDR-UHFFFAOYSA-N
XLogP7.34
TPSA161.55 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.07
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 3-bromopyridazine;3-[[(2-methoxy-4-pyridinyl)methyl-piperidin-3-ylamino]methyl]-1-methylquinolin-4-one;3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-[[(2-ethyl-4-pyridinyl)methyl-[(3R)-piperidin-3-yl]amino]methyl]-1-methylquinolin-4-one
CID 155406310
3-[[[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one
CID 155405904
ethyl 2-[[5-[(3S)-3-[(1-methyl-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]-2-pyridinyl]oxy]acetate
CID 175271992
7-fluoro-11-[[(2-methoxy-4-pyridinyl)methyl-[1-[6-(methylamino)-3-pyridinyl]piperidin-3-yl]amino]methyl]-2-methyl-6-[methyl(piperidin-3-yl)amino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 169153261
7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridin-3-ylpiperidin-3-yl)amino]methyl]quinolin-4-one
CID 155406336
3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-(oxetan-3-yl)quinolin-4-one
CID 155405895
2-bromo-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one
CID 155737973
3-[3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-1-yl]propanoic acid
CID 175272016
7-(4-amino-3,3-difluoropiperidin-1-yl)-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one
CID 156752706
3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-methyl-8,11,13-trioxa-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),3,9(16),10(14)-tetraen-2-one
CID 169152748
11-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-6-hydroxy-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 175930371
5,6-difluoro-10-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
CID 176762537

Frequently Asked Questions

What is the IUPAC name of 3-bromopyridazine;3-[[(2-methoxy-4-pyridinyl)methyl-piperidin-3-ylamino]methyl]-1-methylquinolin-4-one;3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one?
The IUPAC name of 3-bromopyridazine;3-[[(2-methoxy-4-pyridinyl)methyl-piperidin-3-ylamino]methyl]-1-methylquinolin-4-one;3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one (CID 167696702) is 3-bromopyridazine;3-[[(2-methoxy-4-pyridinyl)methyl-piperidin-3-ylamino]methyl]-1-methylquinolin-4-one;3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one.
What is the SMILES notation for 3-bromopyridazine;3-[[(2-methoxy-4-pyridinyl)methyl-piperidin-3-ylamino]methyl]-1-methylquinolin-4-one;3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one?
The canonical SMILES for 3-bromopyridazine;3-[[(2-methoxy-4-pyridinyl)methyl-piperidin-3-ylamino]methyl]-1-methylquinolin-4-one;3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one is Brc1cccnn1.COc1cc(CN(Cc2cn(C)c3ccccc3c2=O)C2CCCN(c3cccnn3)C2)ccn1.COc1cc(CN(Cc2cn(C)c3ccccc3c2=O)C2CCCNC2)ccn1.
What is the InChIKey of 3-bromopyridazine;3-[[(2-methoxy-4-pyridinyl)methyl-piperidin-3-ylamino]methyl]-1-methylquinolin-4-one;3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one?
The InChIKey is XTMUWKJYNVKQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2.C23H28N4O2.C4H3BrN2/c1-31-17-21(27(34)23-8-3-4-9-24(23)31)18-33(16-20-11-13-28-26(15-20)35-2)22-7-6-14-32(19-22)25-10-5-12-29-30-25;1-26-15-18(23(28)20-7-3-4-8-21(20)26)16-27(19-6-5-10-24-13-19)14-17-9-11-25-22(12-17)29-2;5-4-2-1-3-6-7-4/h3-5,8-13,15,17,22H,6-7,14,16,18-19H2,1-2H3;3-4,7-9,11-12,15,19,24H,5-6,10,13-14,16H2,1-2H3;1-3H.
What are the key properties of 3-bromopyridazine;3-[[(2-methoxy-4-pyridinyl)methyl-piperidin-3-ylamino]methyl]-1-methylquinolin-4-one;3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one?
3-bromopyridazine;3-[[(2-methoxy-4-pyridinyl)methyl-piperidin-3-ylamino]methyl]-1-methylquinolin-4-one;3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one has a molecular weight of 1022.07 g/mol, XLogP of 7.34, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopyridazine;3-[[(2-methoxy-4-pyridinyl)methyl-piperidin-3-ylamino]methyl]-1-methylquinolin-4-one;3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one is sourced from PubChem (CID 167696702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).