6-chloro-3-[1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]triazol-4-yl]-1H-quinolin-2-one

C22H20ClN5O2 — CID 130244504

IUPAC6-chloro-3-[1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]triazol-4-yl]-1H-quinolin-2-one
SMILESCN1CCC(Oc2ccc(-n3cc(-c4cc5cc(Cl)ccc5[nH]c4=O)nn3)cc2)C1
InChIInChI=1S/C22H20ClN5O2/c1-27-9-8-18(12-27)30-17-5-3-16(4-6-17)28-13-21(25-26-28)19-11-14-10-15(23)2-7-20(14)24-22(19)29/h2-7,10-11,13,18H,8-9,12H2,1H3,(H,24,29)
InChIKeySXDPKISVJRTFJN-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.51
Rot. Bonds4

About 6-chloro-3-[1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]triazol-4-yl]-1H-quinolin-2-one

6-chloro-3-[1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]triazol-4-yl]-1H-quinolin-2-one (PubChem CID 130244504) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 6-chloro-3-[1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]triazol-4-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]triazol-4-yl]-1H-quinolin-2-one
PubChem CID130244504
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Name6-chloro-3-[1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]triazol-4-yl]-1H-quinolin-2-one
SMILESCN1CCC(Oc2ccc(-n3cc(-c4cc5cc(Cl)ccc5[nH]c4=O)nn3)cc2)C1
InChIInChI=1S/C22H20ClN5O2/c1-27-9-8-18(12-27)30-17-5-3-16(4-6-17)28-13-21(25-26-28)19-11-14-10-15(23)2-7-20(14)24-22(19)29/h2-7,10-11,13,18H,8-9,12H2,1H3,(H,24,29)
InChIKeySXDPKISVJRTFJN-UHFFFAOYSA-N
XLogP3.51
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]triazol-4-yl]-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]triazol-4-yl]-1H-quinolin-2-one (CID 130244504) is 6-chloro-3-[1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]triazol-4-yl]-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]triazol-4-yl]-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]triazol-4-yl]-1H-quinolin-2-one is CN1CCC(Oc2ccc(-n3cc(-c4cc5cc(Cl)ccc5[nH]c4=O)nn3)cc2)C1.
What is the InChIKey of 6-chloro-3-[1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]triazol-4-yl]-1H-quinolin-2-one?
The InChIKey is SXDPKISVJRTFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-27-9-8-18(12-27)30-17-5-3-16(4-6-17)28-13-21(25-26-28)19-11-14-10-15(23)2-7-20(14)24-22(19)29/h2-7,10-11,13,18H,8-9,12H2,1H3,(H,24,29).
What are the key properties of 6-chloro-3-[1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]triazol-4-yl]-1H-quinolin-2-one?
6-chloro-3-[1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]triazol-4-yl]-1H-quinolin-2-one has a molecular weight of 421.89 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]triazol-4-yl]-1H-quinolin-2-one is sourced from PubChem (CID 130244504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).