2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one

C17H22N2O2 — CID 72857594

IUPAC2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one
SMILESCc1ccc(C)c2c(=O)cc(CN3CCC[C@H]3CO)[nH]c12
InChIInChI=1S/C17H22N2O2/c1-11-5-6-12(2)17-16(11)15(21)8-13(18-17)9-19-7-3-4-14(19)10-20/h5-6,8,14,20H,3-4,7,9-10H2,1-2H3,(H,18,21)/t14-/m0/s1
InChIKeyVVZYLAIRFWXRND-AWEZNQCLSA-N
MW286.38 g/mol
LogP2.10
Rot. Bonds3

About 2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one

2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one (PubChem CID 72857594) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one
PubChem CID72857594
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one
SMILESCc1ccc(C)c2c(=O)cc(CN3CCC[C@H]3CO)[nH]c12
InChIInChI=1S/C17H22N2O2/c1-11-5-6-12(2)17-16(11)15(21)8-13(18-17)9-19-7-3-4-14(19)10-20/h5-6,8,14,20H,3-4,7,9-10H2,1-2H3,(H,18,21)/t14-/m0/s1
InChIKeyVVZYLAIRFWXRND-AWEZNQCLSA-N
XLogP2.10
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one?
The IUPAC name of 2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one (CID 72857594) is 2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one?
The canonical SMILES for 2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one is Cc1ccc(C)c2c(=O)cc(CN3CCC[C@H]3CO)[nH]c12.
What is the InChIKey of 2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one?
The InChIKey is VVZYLAIRFWXRND-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-11-5-6-12(2)17-16(11)15(21)8-13(18-17)9-19-7-3-4-14(19)10-20/h5-6,8,14,20H,3-4,7,9-10H2,1-2H3,(H,18,21)/t14-/m0/s1.
What are the key properties of 2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one?
2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one has a molecular weight of 286.38 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one is sourced from PubChem (CID 72857594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).