7-chloro-4-hydroxy-6-(4-pyrrolidin-1-ylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-quinolin-2-one

C21H18ClN5O2 — CID 136992759

IUPAC7-chloro-4-hydroxy-6-(4-pyrrolidin-1-ylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-quinolin-2-one
SMILESO=c1[nH]c2cc(Cl)c(-c3ccc(N4CCCC4)cc3)cc2c(O)c1-c1ncn[nH]1
InChIInChI=1S/C21H18ClN5O2/c22-16-10-17-15(19(28)18(21(29)25-17)20-23-11-24-26-20)9-14(16)12-3-5-13(6-4-12)27-7-1-2-8-27/h3-6,9-11H,1-2,7-8H2,(H,23,24,26)(H2,25,28,29)
InChIKeyIEMPSOMCXRXGAO-UHFFFAOYSA-N
MW407.86 g/mol
LogP3.94
Rot. Bonds3

About 7-chloro-4-hydroxy-6-(4-pyrrolidin-1-ylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-quinolin-2-one

7-chloro-4-hydroxy-6-(4-pyrrolidin-1-ylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-quinolin-2-one (PubChem CID 136992759) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is 7-chloro-4-hydroxy-6-(4-pyrrolidin-1-ylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-quinolin-2-one.

Molecular Properties

Compound Name7-chloro-4-hydroxy-6-(4-pyrrolidin-1-ylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-quinolin-2-one
PubChem CID136992759
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Name7-chloro-4-hydroxy-6-(4-pyrrolidin-1-ylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-quinolin-2-one
SMILESO=c1[nH]c2cc(Cl)c(-c3ccc(N4CCCC4)cc3)cc2c(O)c1-c1ncn[nH]1
InChIInChI=1S/C21H18ClN5O2/c22-16-10-17-15(19(28)18(21(29)25-17)20-23-11-24-26-20)9-14(16)12-3-5-13(6-4-12)27-7-1-2-8-27/h3-6,9-11H,1-2,7-8H2,(H,23,24,26)(H2,25,28,29)
InChIKeyIEMPSOMCXRXGAO-UHFFFAOYSA-N
XLogP3.94
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-6-[4-(dimethylamino)phenyl]-4-hydroxy-3-(1,2,4-triazol-1-yl)-1H-quinolin-2-one
CID 60198242
7-chloro-4-hydroxy-6-(4-piperidin-1-ylphenyl)-3-(1,2,4-triazol-1-yl)-1H-quinolin-2-one
CID 68352288
7-chloro-4-hydroxy-6-(4-pyrrolidin-1-ylphenyl)-3-(1,2,4-triazol-1-yl)-1H-quinolin-2-one
CID 68352289

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-hydroxy-6-(4-pyrrolidin-1-ylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-quinolin-2-one?
The IUPAC name of 7-chloro-4-hydroxy-6-(4-pyrrolidin-1-ylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-quinolin-2-one (CID 136992759) is 7-chloro-4-hydroxy-6-(4-pyrrolidin-1-ylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-quinolin-2-one.
What is the SMILES notation for 7-chloro-4-hydroxy-6-(4-pyrrolidin-1-ylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-quinolin-2-one?
The canonical SMILES for 7-chloro-4-hydroxy-6-(4-pyrrolidin-1-ylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-quinolin-2-one is O=c1[nH]c2cc(Cl)c(-c3ccc(N4CCCC4)cc3)cc2c(O)c1-c1ncn[nH]1.
What is the InChIKey of 7-chloro-4-hydroxy-6-(4-pyrrolidin-1-ylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-quinolin-2-one?
The InChIKey is IEMPSOMCXRXGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c22-16-10-17-15(19(28)18(21(29)25-17)20-23-11-24-26-20)9-14(16)12-3-5-13(6-4-12)27-7-1-2-8-27/h3-6,9-11H,1-2,7-8H2,(H,23,24,26)(H2,25,28,29).
What are the key properties of 7-chloro-4-hydroxy-6-(4-pyrrolidin-1-ylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-quinolin-2-one?
7-chloro-4-hydroxy-6-(4-pyrrolidin-1-ylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-quinolin-2-one has a molecular weight of 407.86 g/mol, XLogP of 3.94, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-hydroxy-6-(4-pyrrolidin-1-ylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-quinolin-2-one is sourced from PubChem (CID 136992759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).