4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinoline-6-carbonitrile

C25H27ClN4O2 — CID 70009494

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinoline-6-carbonitrile
SMILESCCc1cc(C#N)cc2c(NCc3ccc(OC)c(Cl)c3)c(CN3CC[C@@H](O)C3)cnc12
InChIInChI=1S/C25H27ClN4O2/c1-3-18-8-17(11-27)9-21-24(18)29-13-19(14-30-7-6-20(31)15-30)25(21)28-12-16-4-5-23(32-2)22(26)10-16/h4-5,8-10,13,20,31H,3,6-7,12,14-15H2,1-2H3,(H,28,29)/t20-/m1/s1
InChIKeyWLWDLYHIWIPJON-HXUWFJFHSA-N
MW450.97 g/mol
LogP4.51
Rot. Bonds7

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinoline-6-carbonitrile

4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinoline-6-carbonitrile (PubChem CID 70009494) has the molecular formula C25H27ClN4O2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinoline-6-carbonitrile.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinoline-6-carbonitrile
PubChem CID70009494
Molecular FormulaC25H27ClN4O2
Molecular Weight450.97 g/mol
Exact Mass450.18
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinoline-6-carbonitrile
SMILESCCc1cc(C#N)cc2c(NCc3ccc(OC)c(Cl)c3)c(CN3CC[C@@H](O)C3)cnc12
InChIInChI=1S/C25H27ClN4O2/c1-3-18-8-17(11-27)9-21-24(18)29-13-19(14-30-7-6-20(31)15-30)25(21)28-12-16-4-5-23(32-2)22(26)10-16/h4-5,8-10,13,20,31H,3,6-7,12,14-15H2,1-2H3,(H,28,29)/t20-/m1/s1
InChIKeyWLWDLYHIWIPJON-HXUWFJFHSA-N
XLogP4.51
TPSA81.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinoline-6-carbonitrile with MolForge

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Related Compounds

8-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(morpholin-4-ylmethyl)quinoline-6-carbonitrile
CID 70009015
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-ethylquinoline-3-carboxylic acid
CID 22601621
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-8-ethylquinoline-6-carbonitrile
CID 10140799
4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(3-(18F)fluoroazetidin-1-yl)-3-(hydroxymethyl)quinoline-6-carbonitrile
CID 171346719
ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-cyclopropylquinoline-3-carboxylate
CID 46841873
4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(2-fluoroethoxymethyl)quinoline-6-carbonitrile
CID 177379141
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-ethyl-N-(1-ethylpyrrolidin-3-yl)quinoline-3-carboxamide
CID 59625221
3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-3-yl]propanoic acid
CID 22601640
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(2-hydroxyethylamino)methyl]quinoline-6-carbonitrile
CID 22601561
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(pentan-2-ylamino)methyl]quinoline-6-carbonitrile
CID 21082114
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(thiomorpholine-4-carbonyl)quinoline-6-carbonitrile
CID 70010538
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(3,3-dimethylbutylamino)methyl]quinoline-6-carbonitrile
CID 22601654

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinoline-6-carbonitrile?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinoline-6-carbonitrile (CID 70009494) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinoline-6-carbonitrile.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinoline-6-carbonitrile?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinoline-6-carbonitrile is CCc1cc(C#N)cc2c(NCc3ccc(OC)c(Cl)c3)c(CN3CC[C@@H](O)C3)cnc12.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinoline-6-carbonitrile?
The InChIKey is WLWDLYHIWIPJON-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27ClN4O2/c1-3-18-8-17(11-27)9-21-24(18)29-13-19(14-30-7-6-20(31)15-30)25(21)28-12-16-4-5-23(32-2)22(26)10-16/h4-5,8-10,13,20,31H,3,6-7,12,14-15H2,1-2H3,(H,28,29)/t20-/m1/s1.
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinoline-6-carbonitrile?
4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinoline-6-carbonitrile has a molecular weight of 450.97 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinoline-6-carbonitrile is sourced from PubChem (CID 70009494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).