(3S)-3-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methylamino]pyrrolidin-2-one

C22H20N6O2 — CID 72950513

IUPAC(3S)-3-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methylamino]pyrrolidin-2-one
SMILESO=C1NCC[C@@H]1NCc1ccc2cc(Oc3ccc(-c4ccn[nH]4)cn3)ccc2n1
InChIInChI=1S/C22H20N6O2/c29-22-20(7-9-23-22)24-13-16-3-1-14-11-17(4-5-18(14)27-16)30-21-6-2-15(12-25-21)19-8-10-26-28-19/h1-6,8,10-12,20,24H,7,9,13H2,(H,23,29)(H,26,28)/t20-/m0/s1
InChIKeyQHOWKGIBWNFMGZ-FQEVSTJZSA-N
MW400.44 g/mol
LogP2.79
Rot. Bonds6

About (3S)-3-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methylamino]pyrrolidin-2-one

(3S)-3-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methylamino]pyrrolidin-2-one (PubChem CID 72950513) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is (3S)-3-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methylamino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methylamino]pyrrolidin-2-one
PubChem CID72950513
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name(3S)-3-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methylamino]pyrrolidin-2-one
SMILESO=C1NCC[C@@H]1NCc1ccc2cc(Oc3ccc(-c4ccn[nH]4)cn3)ccc2n1
InChIInChI=1S/C22H20N6O2/c29-22-20(7-9-23-22)24-13-16-3-1-14-11-17(4-5-18(14)27-16)30-21-6-2-15(12-25-21)19-8-10-26-28-19/h1-6,8,10-12,20,24H,7,9,13H2,(H,23,29)(H,26,28)/t20-/m0/s1
InChIKeyQHOWKGIBWNFMGZ-FQEVSTJZSA-N
XLogP2.79
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methylamino]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methylamino]pyrrolidin-2-one (CID 72950513) is (3S)-3-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methylamino]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methylamino]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methylamino]pyrrolidin-2-one is O=C1NCC[C@@H]1NCc1ccc2cc(Oc3ccc(-c4ccn[nH]4)cn3)ccc2n1.
What is the InChIKey of (3S)-3-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methylamino]pyrrolidin-2-one?
The InChIKey is QHOWKGIBWNFMGZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20N6O2/c29-22-20(7-9-23-22)24-13-16-3-1-14-11-17(4-5-18(14)27-16)30-21-6-2-15(12-25-21)19-8-10-26-28-19/h1-6,8,10-12,20,24H,7,9,13H2,(H,23,29)(H,26,28)/t20-/m0/s1.
What are the key properties of (3S)-3-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methylamino]pyrrolidin-2-one?
(3S)-3-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methylamino]pyrrolidin-2-one has a molecular weight of 400.44 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methylamino]pyrrolidin-2-one is sourced from PubChem (CID 72950513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).