2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzo[h]quinolin-4-one

C19H20N2O — CID 728890

IUPAC2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzo[h]quinolin-4-one
SMILESCc1[nH]c2c(ccc3ccccc32)c(=O)c1CN1CCCC1
InChIInChI=1S/C19H20N2O/c1-13-17(12-21-10-4-5-11-21)19(22)16-9-8-14-6-2-3-7-15(14)18(16)20-13/h2-3,6-9H,4-5,10-12H2,1H3,(H,20,22)
InChIKeyIKNLDEIGESDFCK-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.59
Rot. Bonds2

About 2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzo[h]quinolin-4-one

2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzo[h]quinolin-4-one (PubChem CID 728890) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzo[h]quinolin-4-one.

Molecular Properties

Compound Name2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzo[h]quinolin-4-one
PubChem CID728890
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzo[h]quinolin-4-one
SMILESCc1[nH]c2c(ccc3ccccc32)c(=O)c1CN1CCCC1
InChIInChI=1S/C19H20N2O/c1-13-17(12-21-10-4-5-11-21)19(22)16-9-8-14-6-2-3-7-15(14)18(16)20-13/h2-3,6-9H,4-5,10-12H2,1H3,(H,20,22)
InChIKeyIKNLDEIGESDFCK-UHFFFAOYSA-N
XLogP3.59
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzo[h]quinolin-4-one?
The IUPAC name of 2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzo[h]quinolin-4-one (CID 728890) is 2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzo[h]quinolin-4-one.
What is the SMILES notation for 2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzo[h]quinolin-4-one?
The canonical SMILES for 2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzo[h]quinolin-4-one is Cc1[nH]c2c(ccc3ccccc32)c(=O)c1CN1CCCC1.
What is the InChIKey of 2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzo[h]quinolin-4-one?
The InChIKey is IKNLDEIGESDFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O/c1-13-17(12-21-10-4-5-11-21)19(22)16-9-8-14-6-2-3-7-15(14)18(16)20-13/h2-3,6-9H,4-5,10-12H2,1H3,(H,20,22).
What are the key properties of 2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzo[h]quinolin-4-one?
2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzo[h]quinolin-4-one has a molecular weight of 292.38 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzo[h]quinolin-4-one is sourced from PubChem (CID 728890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).