7-methyl-2-[6-[3-(methylamino)propoxy]-3-pyridinyl]-10-(oxan-4-yl)-10,11-dihydro-9H-azepino[2,3-c]quinolin-8-one

C28H34N4O3 — CID 123286209

IUPAC7-methyl-2-[6-[3-(methylamino)propoxy]-3-pyridinyl]-10-(oxan-4-yl)-10,11-dihydro-9H-azepino[2,3-c]quinolin-8-one
SMILESCNCCCOc1ccc(-c2ccc3ncc4c(c3c2)CC(C2CCOCC2)CC(=O)N4C)cn1
InChIInChI=1S/C28H34N4O3/c1-29-10-3-11-35-27-7-5-21(17-31-27)20-4-6-25-23(14-20)24-15-22(19-8-12-34-13-9-19)16-28(33)32(2)26(24)18-30-25/h4-7,14,17-19,22,29H,3,8-13,15-16H2,1-2H3
InChIKeyNYPQSYPJPVDJTR-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.24
Rot. Bonds7

About 7-methyl-2-[6-[3-(methylamino)propoxy]-3-pyridinyl]-10-(oxan-4-yl)-10,11-dihydro-9H-azepino[2,3-c]quinolin-8-one

7-methyl-2-[6-[3-(methylamino)propoxy]-3-pyridinyl]-10-(oxan-4-yl)-10,11-dihydro-9H-azepino[2,3-c]quinolin-8-one (PubChem CID 123286209) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 7-methyl-2-[6-[3-(methylamino)propoxy]-3-pyridinyl]-10-(oxan-4-yl)-10,11-dihydro-9H-azepino[2,3-c]quinolin-8-one.

Molecular Properties

Compound Name7-methyl-2-[6-[3-(methylamino)propoxy]-3-pyridinyl]-10-(oxan-4-yl)-10,11-dihydro-9H-azepino[2,3-c]quinolin-8-one
PubChem CID123286209
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name7-methyl-2-[6-[3-(methylamino)propoxy]-3-pyridinyl]-10-(oxan-4-yl)-10,11-dihydro-9H-azepino[2,3-c]quinolin-8-one
SMILESCNCCCOc1ccc(-c2ccc3ncc4c(c3c2)CC(C2CCOCC2)CC(=O)N4C)cn1
InChIInChI=1S/C28H34N4O3/c1-29-10-3-11-35-27-7-5-21(17-31-27)20-4-6-25-23(14-20)24-15-22(19-8-12-34-13-9-19)16-28(33)32(2)26(24)18-30-25/h4-7,14,17-19,22,29H,3,8-13,15-16H2,1-2H3
InChIKeyNYPQSYPJPVDJTR-UHFFFAOYSA-N
XLogP4.24
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-[[5-[3-methyl-1-[(3S)-oxolan-3-yl]-2H-imidazo[4,5-c]quinolin-8-yl]-2-pyridinyl]oxy]propan-1-amine
CID 134377286
8-[6-[3-(azetidin-1-yl)propoxy]-3-pyridinyl]-3-ethenyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one
CID 163579124
N,N-dimethyl-3-[[5-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-pyridinyl]oxy]propan-1-amine oxide
CID 131986481
8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-1-[(3R)-oxolan-3-yl]-2H-imidazo[4,5-c]quinolin-2-ol
CID 134377485
8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-1-(4-methyloxan-4-yl)imidazo[4,5-c]quinolin-2-one
CID 118502921
8-[6-(2-methoxyethoxy)-3-pyridinyl]-3-methyl-1H-imidazo[4,5-c]quinolin-2-one
CID 141319169
1-ethyl-3'-methyl-8'-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 146482034
6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-[methyl-[(1S)-1-(oxan-4-yl)ethyl]amino]cinnoline-3-carboxamide
CID 139314889
4-[tert-butyl-[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]cinnoline-3-carboxamide
CID 139310623
8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-4-(4-methyloxan-4-yl)-1H-imidazo[4,5-c]quinolin-2-one
CID 118498614
N,N-dimethyl-2-[6-[2-(methylamino)ethoxy]-3-pyridinyl]-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)quinolin-7-amine
CID 177173317
8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-(3-methoxycyclobutyl)-3H-imidazo[4,5-c]quinolin-2-one
CID 118502955

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[6-[3-(methylamino)propoxy]-3-pyridinyl]-10-(oxan-4-yl)-10,11-dihydro-9H-azepino[2,3-c]quinolin-8-one?
The IUPAC name of 7-methyl-2-[6-[3-(methylamino)propoxy]-3-pyridinyl]-10-(oxan-4-yl)-10,11-dihydro-9H-azepino[2,3-c]quinolin-8-one (CID 123286209) is 7-methyl-2-[6-[3-(methylamino)propoxy]-3-pyridinyl]-10-(oxan-4-yl)-10,11-dihydro-9H-azepino[2,3-c]quinolin-8-one.
What is the SMILES notation for 7-methyl-2-[6-[3-(methylamino)propoxy]-3-pyridinyl]-10-(oxan-4-yl)-10,11-dihydro-9H-azepino[2,3-c]quinolin-8-one?
The canonical SMILES for 7-methyl-2-[6-[3-(methylamino)propoxy]-3-pyridinyl]-10-(oxan-4-yl)-10,11-dihydro-9H-azepino[2,3-c]quinolin-8-one is CNCCCOc1ccc(-c2ccc3ncc4c(c3c2)CC(C2CCOCC2)CC(=O)N4C)cn1.
What is the InChIKey of 7-methyl-2-[6-[3-(methylamino)propoxy]-3-pyridinyl]-10-(oxan-4-yl)-10,11-dihydro-9H-azepino[2,3-c]quinolin-8-one?
The InChIKey is NYPQSYPJPVDJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-29-10-3-11-35-27-7-5-21(17-31-27)20-4-6-25-23(14-20)24-15-22(19-8-12-34-13-9-19)16-28(33)32(2)26(24)18-30-25/h4-7,14,17-19,22,29H,3,8-13,15-16H2,1-2H3.
What are the key properties of 7-methyl-2-[6-[3-(methylamino)propoxy]-3-pyridinyl]-10-(oxan-4-yl)-10,11-dihydro-9H-azepino[2,3-c]quinolin-8-one?
7-methyl-2-[6-[3-(methylamino)propoxy]-3-pyridinyl]-10-(oxan-4-yl)-10,11-dihydro-9H-azepino[2,3-c]quinolin-8-one has a molecular weight of 474.61 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[6-[3-(methylamino)propoxy]-3-pyridinyl]-10-(oxan-4-yl)-10,11-dihydro-9H-azepino[2,3-c]quinolin-8-one is sourced from PubChem (CID 123286209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).