4-[[6-chloro-7-(2-piperidin-1-ylethoxy)-1,2-dihydroquinolin-3-yl]methylamino]-2-methoxybenzonitrile

C25H29ClN4O2 — CID 135377824

IUPAC4-[[6-chloro-7-(2-piperidin-1-ylethoxy)-1,2-dihydroquinolin-3-yl]methylamino]-2-methoxybenzonitrile
SMILESCOc1cc(NCC2=Cc3cc(Cl)c(OCCN4CCCCC4)cc3NC2)ccc1C#N
InChIInChI=1S/C25H29ClN4O2/c1-31-24-13-21(6-5-19(24)15-27)28-16-18-11-20-12-22(26)25(14-23(20)29-17-18)32-10-9-30-7-3-2-4-8-30/h5-6,11-14,28-29H,2-4,7-10,16-17H2,1H3
InChIKeyQDWIXUJIKISNPQ-UHFFFAOYSA-N
MW452.99 g/mol
LogP5.01
Rot. Bonds8

About 4-[[6-chloro-7-(2-piperidin-1-ylethoxy)-1,2-dihydroquinolin-3-yl]methylamino]-2-methoxybenzonitrile

4-[[6-chloro-7-(2-piperidin-1-ylethoxy)-1,2-dihydroquinolin-3-yl]methylamino]-2-methoxybenzonitrile (PubChem CID 135377824) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 4-[[6-chloro-7-(2-piperidin-1-ylethoxy)-1,2-dihydroquinolin-3-yl]methylamino]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[6-chloro-7-(2-piperidin-1-ylethoxy)-1,2-dihydroquinolin-3-yl]methylamino]-2-methoxybenzonitrile
PubChem CID135377824
Molecular FormulaC25H29ClN4O2
Molecular Weight452.99 g/mol
Exact Mass452.20
IUPAC Name4-[[6-chloro-7-(2-piperidin-1-ylethoxy)-1,2-dihydroquinolin-3-yl]methylamino]-2-methoxybenzonitrile
SMILESCOc1cc(NCC2=Cc3cc(Cl)c(OCCN4CCCCC4)cc3NC2)ccc1C#N
InChIInChI=1S/C25H29ClN4O2/c1-31-24-13-21(6-5-19(24)15-27)28-16-18-11-20-12-22(26)25(14-23(20)29-17-18)32-10-9-30-7-3-2-4-8-30/h5-6,11-14,28-29H,2-4,7-10,16-17H2,1H3
InChIKeyQDWIXUJIKISNPQ-UHFFFAOYSA-N
XLogP5.01
TPSA69.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.99
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[6-chloro-7-(2-piperidin-1-ylethoxy)-1,2-dihydroquinolin-3-yl]methylamino]-2-methoxybenzonitrile with MolForge

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Related Compounds

4-[[8-chloro-2-oxo-7-(3-pyrrolidin-1-ylpropoxy)-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
CID 135378353
3-chloro-4-methoxy-N-(2-piperidin-1-ylethyl)aniline
CID 54806952
2-[[3-chloro-4-(2-piperidin-1-ylethoxy)anilino]methylidene]propanedinitrile
CID 168544057
4-[[6-chloro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
CID 118955618
3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 22684728
3,4-dimethoxy-N-(3-piperidin-1-ylpropyl)aniline
CID 82093802
5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 22682611
5-iodo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 69071631
4-methyl-3-(2-piperidin-1-ylethoxy)benzonitrile
CID 103760393
2-[2-(azepan-1-yl)ethylamino]-4-methoxybenzonitrile
CID 81303360
1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65336304

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-7-(2-piperidin-1-ylethoxy)-1,2-dihydroquinolin-3-yl]methylamino]-2-methoxybenzonitrile?
The IUPAC name of 4-[[6-chloro-7-(2-piperidin-1-ylethoxy)-1,2-dihydroquinolin-3-yl]methylamino]-2-methoxybenzonitrile (CID 135377824) is 4-[[6-chloro-7-(2-piperidin-1-ylethoxy)-1,2-dihydroquinolin-3-yl]methylamino]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[6-chloro-7-(2-piperidin-1-ylethoxy)-1,2-dihydroquinolin-3-yl]methylamino]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[6-chloro-7-(2-piperidin-1-ylethoxy)-1,2-dihydroquinolin-3-yl]methylamino]-2-methoxybenzonitrile is COc1cc(NCC2=Cc3cc(Cl)c(OCCN4CCCCC4)cc3NC2)ccc1C#N.
What is the InChIKey of 4-[[6-chloro-7-(2-piperidin-1-ylethoxy)-1,2-dihydroquinolin-3-yl]methylamino]-2-methoxybenzonitrile?
The InChIKey is QDWIXUJIKISNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2/c1-31-24-13-21(6-5-19(24)15-27)28-16-18-11-20-12-22(26)25(14-23(20)29-17-18)32-10-9-30-7-3-2-4-8-30/h5-6,11-14,28-29H,2-4,7-10,16-17H2,1H3.
What are the key properties of 4-[[6-chloro-7-(2-piperidin-1-ylethoxy)-1,2-dihydroquinolin-3-yl]methylamino]-2-methoxybenzonitrile?
4-[[6-chloro-7-(2-piperidin-1-ylethoxy)-1,2-dihydroquinolin-3-yl]methylamino]-2-methoxybenzonitrile has a molecular weight of 452.99 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-7-(2-piperidin-1-ylethoxy)-1,2-dihydroquinolin-3-yl]methylamino]-2-methoxybenzonitrile is sourced from PubChem (CID 135377824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).