(5R)-5-[[(2S)-1-acetyl-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxymethyl]pyrrolidin-2-one

C22H28N4O4 — CID 118086229

IUPAC(5R)-5-[[(2S)-1-acetyl-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxymethyl]pyrrolidin-2-one
SMILESCC(=O)N1c2ccc(-c3cnn(CCO)c3)c(OC[C@H]3CCC(=O)N3)c2CC[C@@H]1C
InChIInChI=1S/C22H28N4O4/c1-14-3-5-19-20(26(14)15(2)28)7-6-18(16-11-23-25(12-16)9-10-27)22(19)30-13-17-4-8-21(29)24-17/h6-7,11-12,14,17,27H,3-5,8-10,13H2,1-2H3,(H,24,29)/t14-,17+/m0/s1
InChIKeyPCNLNMWAGTUMAT-WMLDXEAASA-N
MW412.49 g/mol
LogP1.89
Rot. Bonds6

About (5R)-5-[[(2S)-1-acetyl-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxymethyl]pyrrolidin-2-one

(5R)-5-[[(2S)-1-acetyl-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxymethyl]pyrrolidin-2-one (PubChem CID 118086229) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is (5R)-5-[[(2S)-1-acetyl-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxymethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[[(2S)-1-acetyl-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxymethyl]pyrrolidin-2-one
PubChem CID118086229
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name(5R)-5-[[(2S)-1-acetyl-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxymethyl]pyrrolidin-2-one
SMILESCC(=O)N1c2ccc(-c3cnn(CCO)c3)c(OC[C@H]3CCC(=O)N3)c2CC[C@@H]1C
InChIInChI=1S/C22H28N4O4/c1-14-3-5-19-20(26(14)15(2)28)7-6-18(16-11-23-25(12-16)9-10-27)22(19)30-13-17-4-8-21(29)24-17/h6-7,11-12,14,17,27H,3-5,8-10,13H2,1-2H3,(H,24,29)/t14-,17+/m0/s1
InChIKeyPCNLNMWAGTUMAT-WMLDXEAASA-N
XLogP1.89
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5R)-5-[[(2S)-1-acetyl-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxymethyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[(2S)-1-acetyl-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxymethyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[[(2S)-1-acetyl-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxymethyl]pyrrolidin-2-one (CID 118086229) is (5R)-5-[[(2S)-1-acetyl-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxymethyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[[(2S)-1-acetyl-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxymethyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[[(2S)-1-acetyl-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxymethyl]pyrrolidin-2-one is CC(=O)N1c2ccc(-c3cnn(CCO)c3)c(OC[C@H]3CCC(=O)N3)c2CC[C@@H]1C.
What is the InChIKey of (5R)-5-[[(2S)-1-acetyl-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxymethyl]pyrrolidin-2-one?
The InChIKey is PCNLNMWAGTUMAT-WMLDXEAASA-N. The full InChI is InChI=1S/C22H28N4O4/c1-14-3-5-19-20(26(14)15(2)28)7-6-18(16-11-23-25(12-16)9-10-27)22(19)30-13-17-4-8-21(29)24-17/h6-7,11-12,14,17,27H,3-5,8-10,13H2,1-2H3,(H,24,29)/t14-,17+/m0/s1.
What are the key properties of (5R)-5-[[(2S)-1-acetyl-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxymethyl]pyrrolidin-2-one?
(5R)-5-[[(2S)-1-acetyl-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxymethyl]pyrrolidin-2-one has a molecular weight of 412.49 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[(2S)-1-acetyl-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 118086229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).