5-bromo-1-methyl-3-[[6-(4-oxohexoxy)-2-pyridinyl]amino]pyridin-2-one;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;propanoyl chloride

C55H65BrClN9O9 — CID 158642259

IUPAC5-bromo-1-methyl-3-[[6-(4-oxohexoxy)-2-pyridinyl]amino]pyridin-2-one;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;propanoyl chloride
SMILESCCC(=O)CCCOc1cccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)n1.CCC(=O)CCCOc1cccc(Nc2cc(Br)cn(C)c2=O)n1.CCC(=O)Cl
InChIInChI=1S/C35H40N6O5.C17H20BrN3O3.C3H5ClO/c1-5-24(43)8-7-15-46-31-10-6-9-30(38-31)37-27-16-23(20-39(4)33(27)44)25-11-12-36-32(26(25)21-42)41-14-13-40-28(34(41)45)17-22-18-35(2,3)19-29(22)40;1-3-13(22)6-5-9-24-16-8-4-7-15(20-16)19-14-10-12(18)11-21(2)17(14)23;1-2-3(4)5/h6,9-12,16-17,20,42H,5,7-8,13-15,18-19,21H2,1-4H3,(H,37,38);4,7-8,10-11H,3,5-6,9H2,1-2H3,(H,19,20);2H2,1H3
InChIKeyIANPIQFWGZDQOU-UHFFFAOYSA-N
MW1111.54 g/mol
LogP9.39
Rot. Bonds20

About 5-bromo-1-methyl-3-[[6-(4-oxohexoxy)-2-pyridinyl]amino]pyridin-2-one;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;propanoyl chloride

5-bromo-1-methyl-3-[[6-(4-oxohexoxy)-2-pyridinyl]amino]pyridin-2-one;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;propanoyl chloride (PubChem CID 158642259) has the molecular formula C55H65BrClN9O9 and a molecular weight of 1111.54 g/mol. Its IUPAC name is 5-bromo-1-methyl-3-[[6-(4-oxohexoxy)-2-pyridinyl]amino]pyridin-2-one;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;propanoyl chloride.

Molecular Properties

Compound Name5-bromo-1-methyl-3-[[6-(4-oxohexoxy)-2-pyridinyl]amino]pyridin-2-one;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;propanoyl chloride
PubChem CID158642259
Molecular FormulaC55H65BrClN9O9
Molecular Weight1111.54 g/mol
Exact Mass1109.38
IUPAC Name5-bromo-1-methyl-3-[[6-(4-oxohexoxy)-2-pyridinyl]amino]pyridin-2-one;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;propanoyl chloride
SMILESCCC(=O)CCCOc1cccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)n1.CCC(=O)CCCOc1cccc(Nc2cc(Br)cn(C)c2=O)n1.CCC(=O)Cl
InChIInChI=1S/C35H40N6O5.C17H20BrN3O3.C3H5ClO/c1-5-24(43)8-7-15-46-31-10-6-9-30(38-31)37-27-16-23(20-39(4)33(27)44)25-11-12-36-32(26(25)21-42)41-14-13-40-28(34(41)45)17-22-18-35(2,3)19-29(22)40;1-3-13(22)6-5-9-24-16-8-4-7-15(20-16)19-14-10-12(18)11-21(2)17(14)23;1-2-3(4)5/h6,9-12,16-17,20,42H,5,7-8,13-15,18-19,21H2,1-4H3,(H,37,38);4,7-8,10-11H,3,5-6,9H2,1-2H3,(H,19,20);2H2,1H3
InChIKeyIANPIQFWGZDQOU-UHFFFAOYSA-N
XLogP9.39
TPSA221.87 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.54
LogP ≤ 59.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 5-bromo-1-methyl-3-[[6-(4-oxohexoxy)-2-pyridinyl]amino]pyridin-2-one;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;propanoyl chloride with MolForge

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Launch Full Analysis

Related Compounds

10-[3-(Hydroxymethyl)-4-[1-methyl-5-[[5-[4-(oxan-4-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 137641710
10-[3-(Hydroxymethyl)-4-[5-[[5-[4-(3-methoxypropyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 137660864
N-{2-[(6-{[5-(2-{4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl}-3-(hydroxymethyl)pyridin-4-yl)-1-methyl-2-oxo-1,2-dihydropyridin-3-yl]amino}pyridin-2-yl)oxy]ethyl}prop-2-enamide
CID 118116437
N-[(3S)-1-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]prop-2-enamide
CID 118137439
N-[(2S)-1-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]propan-2-yl]prop-2-enamide
CID 118137452
10-[4-[5-[[5-(4-Acetylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 137634499
N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide
CID 118137153
N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide
CID 118137409
2-cyano-N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]prop-2-enamide
CID 118137438
10-[3-(Hydroxymethyl)-4-[5-[(5-methoxy-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
CID 164749364
10-[3-(Hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 71557756
10-[3-(Hydroxymethyl)-4-{6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]pyridin-3-yl}pyridin-2-yl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 86684413

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3-[[6-(4-oxohexoxy)-2-pyridinyl]amino]pyridin-2-one;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;propanoyl chloride?
The IUPAC name of 5-bromo-1-methyl-3-[[6-(4-oxohexoxy)-2-pyridinyl]amino]pyridin-2-one;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;propanoyl chloride (CID 158642259) is 5-bromo-1-methyl-3-[[6-(4-oxohexoxy)-2-pyridinyl]amino]pyridin-2-one;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;propanoyl chloride.
What is the SMILES notation for 5-bromo-1-methyl-3-[[6-(4-oxohexoxy)-2-pyridinyl]amino]pyridin-2-one;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;propanoyl chloride?
The canonical SMILES for 5-bromo-1-methyl-3-[[6-(4-oxohexoxy)-2-pyridinyl]amino]pyridin-2-one;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;propanoyl chloride is CCC(=O)CCCOc1cccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)n1.CCC(=O)CCCOc1cccc(Nc2cc(Br)cn(C)c2=O)n1.CCC(=O)Cl.
What is the InChIKey of 5-bromo-1-methyl-3-[[6-(4-oxohexoxy)-2-pyridinyl]amino]pyridin-2-one;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;propanoyl chloride?
The InChIKey is IANPIQFWGZDQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O5.C17H20BrN3O3.C3H5ClO/c1-5-24(43)8-7-15-46-31-10-6-9-30(38-31)37-27-16-23(20-39(4)33(27)44)25-11-12-36-32(26(25)21-42)41-14-13-40-28(34(41)45)17-22-18-35(2,3)19-29(22)40;1-3-13(22)6-5-9-24-16-8-4-7-15(20-16)19-14-10-12(18)11-21(2)17(14)23;1-2-3(4)5/h6,9-12,16-17,20,42H,5,7-8,13-15,18-19,21H2,1-4H3,(H,37,38);4,7-8,10-11H,3,5-6,9H2,1-2H3,(H,19,20);2H2,1H3.
What are the key properties of 5-bromo-1-methyl-3-[[6-(4-oxohexoxy)-2-pyridinyl]amino]pyridin-2-one;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;propanoyl chloride?
5-bromo-1-methyl-3-[[6-(4-oxohexoxy)-2-pyridinyl]amino]pyridin-2-one;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;propanoyl chloride has a molecular weight of 1111.54 g/mol, XLogP of 9.39, 20 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3-[[6-(4-oxohexoxy)-2-pyridinyl]amino]pyridin-2-one;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;propanoyl chloride is sourced from PubChem (CID 158642259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).