2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one

C16H21N3O — CID 124907248

IUPAC2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one
SMILESCc1ccc(C)c2c(=O)cc(CN3CC[C@H](N)C3)[nH]c12
InChIInChI=1S/C16H21N3O/c1-10-3-4-11(2)16-15(10)14(20)7-13(18-16)9-19-6-5-12(17)8-19/h3-4,7,12H,5-6,8-9,17H2,1-2H3,(H,18,20)/t12-/m0/s1
InChIKeyUQFBZWMVTBPUQY-LBPRGKRZSA-N
MW271.36 g/mol
LogP1.68
Rot. Bonds2

About 2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one

2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one (PubChem CID 124907248) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one
PubChem CID124907248
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one
SMILESCc1ccc(C)c2c(=O)cc(CN3CC[C@H](N)C3)[nH]c12
InChIInChI=1S/C16H21N3O/c1-10-3-4-11(2)16-15(10)14(20)7-13(18-16)9-19-6-5-12(17)8-19/h3-4,7,12H,5-6,8-9,17H2,1-2H3,(H,18,20)/t12-/m0/s1
InChIKeyUQFBZWMVTBPUQY-LBPRGKRZSA-N
XLogP1.68
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one?
The IUPAC name of 2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one (CID 124907248) is 2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one?
The canonical SMILES for 2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one is Cc1ccc(C)c2c(=O)cc(CN3CC[C@H](N)C3)[nH]c12.
What is the InChIKey of 2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one?
The InChIKey is UQFBZWMVTBPUQY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O/c1-10-3-4-11(2)16-15(10)14(20)7-13(18-16)9-19-6-5-12(17)8-19/h3-4,7,12H,5-6,8-9,17H2,1-2H3,(H,18,20)/t12-/m0/s1.
What are the key properties of 2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one?
2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one has a molecular weight of 271.36 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one is sourced from PubChem (CID 124907248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).