6,8-dimethyl-2-[[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]methyl]-1H-quinolin-4-one

C19H27N3O — CID 97141375

IUPAC6,8-dimethyl-2-[[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]methyl]-1H-quinolin-4-one
SMILESCc1cc(C)c2[nH]c(CNCC[C@@H]3CCCN3C)cc(=O)c2c1
InChIInChI=1S/C19H27N3O/c1-13-9-14(2)19-17(10-13)18(23)11-15(21-19)12-20-7-6-16-5-4-8-22(16)3/h9-11,16,20H,4-8,12H2,1-3H3,(H,21,23)/t16-/m0/s1
InChIKeyKKLCHODRTNBCIQ-INIZCTEOSA-N
MW313.44 g/mol
LogP2.72
Rot. Bonds5

About 6,8-dimethyl-2-[[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]methyl]-1H-quinolin-4-one

6,8-dimethyl-2-[[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]methyl]-1H-quinolin-4-one (PubChem CID 97141375) has the molecular formula C19H27N3O and a molecular weight of 313.44 g/mol. Its IUPAC name is 6,8-dimethyl-2-[[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6,8-dimethyl-2-[[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]methyl]-1H-quinolin-4-one
PubChem CID97141375
Molecular FormulaC19H27N3O
Molecular Weight313.44 g/mol
Exact Mass313.22
IUPAC Name6,8-dimethyl-2-[[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]methyl]-1H-quinolin-4-one
SMILESCc1cc(C)c2[nH]c(CNCC[C@@H]3CCCN3C)cc(=O)c2c1
InChIInChI=1S/C19H27N3O/c1-13-9-14(2)19-17(10-13)18(23)11-15(21-19)12-20-7-6-16-5-4-8-22(16)3/h9-11,16,20H,4-8,12H2,1-3H3,(H,21,23)/t16-/m0/s1
InChIKeyKKLCHODRTNBCIQ-INIZCTEOSA-N
XLogP2.72
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-2-[[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]methyl]-1H-quinolin-4-one?
The IUPAC name of 6,8-dimethyl-2-[[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]methyl]-1H-quinolin-4-one (CID 97141375) is 6,8-dimethyl-2-[[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 6,8-dimethyl-2-[[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]methyl]-1H-quinolin-4-one?
The canonical SMILES for 6,8-dimethyl-2-[[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]methyl]-1H-quinolin-4-one is Cc1cc(C)c2[nH]c(CNCC[C@@H]3CCCN3C)cc(=O)c2c1.
What is the InChIKey of 6,8-dimethyl-2-[[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]methyl]-1H-quinolin-4-one?
The InChIKey is KKLCHODRTNBCIQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27N3O/c1-13-9-14(2)19-17(10-13)18(23)11-15(21-19)12-20-7-6-16-5-4-8-22(16)3/h9-11,16,20H,4-8,12H2,1-3H3,(H,21,23)/t16-/m0/s1.
What are the key properties of 6,8-dimethyl-2-[[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]methyl]-1H-quinolin-4-one?
6,8-dimethyl-2-[[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]methyl]-1H-quinolin-4-one has a molecular weight of 313.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-2-[[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 97141375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).