6-chloro-4-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methylamino]quinoline-3-carbonitrile

C22H18ClN5O2 — CID 133318327

IUPAC6-chloro-4-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methylamino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(Cl)cc2c1NCc1ccc(C(=O)N2CCNC(=O)C2)cc1
InChIInChI=1S/C22H18ClN5O2/c23-17-5-6-19-18(9-17)21(16(10-24)12-26-19)27-11-14-1-3-15(4-2-14)22(30)28-8-7-25-20(29)13-28/h1-6,9,12H,7-8,11,13H2,(H,25,29)(H,26,27)
InChIKeyWZHPANQRVXGGRI-UHFFFAOYSA-N
MW419.87 g/mol
LogP2.94
Rot. Bonds4

About 6-chloro-4-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methylamino]quinoline-3-carbonitrile

6-chloro-4-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methylamino]quinoline-3-carbonitrile (PubChem CID 133318327) has the molecular formula C22H18ClN5O2 and a molecular weight of 419.87 g/mol. Its IUPAC name is 6-chloro-4-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methylamino]quinoline-3-carbonitrile
PubChem CID133318327
Molecular FormulaC22H18ClN5O2
Molecular Weight419.87 g/mol
Exact Mass419.11
IUPAC Name6-chloro-4-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methylamino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(Cl)cc2c1NCc1ccc(C(=O)N2CCNC(=O)C2)cc1
InChIInChI=1S/C22H18ClN5O2/c23-17-5-6-19-18(9-17)21(16(10-24)12-26-19)27-11-14-1-3-15(4-2-14)22(30)28-8-7-25-20(29)13-28/h1-6,9,12H,7-8,11,13H2,(H,25,29)(H,26,27)
InChIKeyWZHPANQRVXGGRI-UHFFFAOYSA-N
XLogP2.94
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzylamino)-6-chloroquinoline-3-carbonitrile
CID 27371495
6-chloro-4-[(2-piperidin-1-yl-4-pyridinyl)methylamino]quinoline-3-carbonitrile
CID 133318351
6-chloro-4-[(4-methoxyphenyl)methylamino]quinoline-3-carbonitrile;hydrochloride
CID 71779770
3-(4-cyanophenyl)-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]propanamide
CID 60518891
6-chloro-4-[2-[4-(hydroxymethyl)phenyl]ethylamino]quinoline-3-carbonitrile
CID 133434869
6-chloro-4-(2-thiomorpholin-4-ylsulfonylethylamino)quinoline-3-carbonitrile
CID 133320646
4-(3-oxopiperazine-1-carbonyl)benzonitrile
CID 24699494
6-chloro-4-[(2-ethoxy-4-pyridinyl)methylamino]quinoline-3-carbonitrile
CID 133316765
[6-chloro-4-[(4-ethylphenyl)methylamino]quinolin-3-yl]-piperidin-1-ylmethanone
CID 71825088
4-[(6-chloro-3-cyanoquinolin-4-yl)amino]-N-cyclopropylbutanamide
CID 133317003
2-[(6-chloro-3-cyanoquinolin-4-yl)amino]-N-(cyclopropylmethyl)acetamide
CID 133441762
6-chloro-4-[(1-propanoylpyrrolidin-3-yl)amino]quinoline-3-carbonitrile
CID 133366599

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methylamino]quinoline-3-carbonitrile?
The IUPAC name of 6-chloro-4-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methylamino]quinoline-3-carbonitrile (CID 133318327) is 6-chloro-4-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methylamino]quinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-4-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methylamino]quinoline-3-carbonitrile is N#Cc1cnc2ccc(Cl)cc2c1NCc1ccc(C(=O)N2CCNC(=O)C2)cc1.
What is the InChIKey of 6-chloro-4-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methylamino]quinoline-3-carbonitrile?
The InChIKey is WZHPANQRVXGGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2/c23-17-5-6-19-18(9-17)21(16(10-24)12-26-19)27-11-14-1-3-15(4-2-14)22(30)28-8-7-25-20(29)13-28/h1-6,9,12H,7-8,11,13H2,(H,25,29)(H,26,27).
What are the key properties of 6-chloro-4-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methylamino]quinoline-3-carbonitrile?
6-chloro-4-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methylamino]quinoline-3-carbonitrile has a molecular weight of 419.87 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 133318327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).