[4-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone

C31H33N5O2S — CID 171504092

IUPAC[4-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone
SMILESCNCc1ccccc1-c1csc([C@@H](C)Nc2cnnc3ccc(C4=CCN(C(=O)C5COC5)CC4)cc23)c1
InChIInChI=1S/C31H33N5O2S/c1-20(30-14-24(19-39-30)26-6-4-3-5-23(26)15-32-2)34-29-16-33-35-28-8-7-22(13-27(28)29)21-9-11-36(12-10-21)31(37)25-17-38-18-25/h3-9,13-14,16,19-20,25,32H,10-12,15,17-18H2,1-2H3,(H,34,35)/t20-/m1/s1
InChIKeyOEUAJFFMWLPUBF-HXUWFJFHSA-N
MW539.71 g/mol
LogP5.51
Rot. Bonds8

About [4-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone

[4-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone (PubChem CID 171504092) has the molecular formula C31H33N5O2S and a molecular weight of 539.71 g/mol. Its IUPAC name is [4-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone.

Molecular Properties

Compound Name[4-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone
PubChem CID171504092
Molecular FormulaC31H33N5O2S
Molecular Weight539.71 g/mol
Exact Mass539.24
IUPAC Name[4-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone
SMILESCNCc1ccccc1-c1csc([C@@H](C)Nc2cnnc3ccc(C4=CCN(C(=O)C5COC5)CC4)cc23)c1
InChIInChI=1S/C31H33N5O2S/c1-20(30-14-24(19-39-30)26-6-4-3-5-23(26)15-32-2)34-29-16-33-35-28-8-7-22(13-27(28)29)21-9-11-36(12-10-21)31(37)25-17-38-18-25/h3-9,13-14,16,19-20,25,32H,10-12,15,17-18H2,1-2H3,(H,34,35)/t20-/m1/s1
InChIKeyOEUAJFFMWLPUBF-HXUWFJFHSA-N
XLogP5.51
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.71
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone with MolForge

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Related Compounds

[4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone
CID 171504240
[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone
CID 171503947
[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone
CID 171504225
N-[[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine
CID 171504165
6,7-dimethyl-N-[1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazin-1-amine
CID 159689013
[(3R)-4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3-methylpiperazin-1-yl]-(oxetan-3-yl)methanone
CID 171504234
N-[[3-(difluoromethyl)phenyl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine
CID 171504351
oxolan-3-yl-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]piperazin-1-yl]methanone
CID 171504087
2-[[(1R)-1-[2-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
CID 176864880
methyl 4-[6-(methylaminomethyl)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163383041
oxolan-3-yl-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 126776319
1-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 159424789

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone?
The IUPAC name of [4-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone (CID 171504092) is [4-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone.
What is the SMILES notation for [4-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone?
The canonical SMILES for [4-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone is CNCc1ccccc1-c1csc([C@@H](C)Nc2cnnc3ccc(C4=CCN(C(=O)C5COC5)CC4)cc23)c1.
What is the InChIKey of [4-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone?
The InChIKey is OEUAJFFMWLPUBF-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H33N5O2S/c1-20(30-14-24(19-39-30)26-6-4-3-5-23(26)15-32-2)34-29-16-33-35-28-8-7-22(13-27(28)29)21-9-11-36(12-10-21)31(37)25-17-38-18-25/h3-9,13-14,16,19-20,25,32H,10-12,15,17-18H2,1-2H3,(H,34,35)/t20-/m1/s1.
What are the key properties of [4-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone?
[4-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone has a molecular weight of 539.71 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone is sourced from PubChem (CID 171504092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).