6-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one

C18H25N3O3 — CID 119485054

IUPAC6-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESNCC1CCN(C(=O)CCCOc2ccc3c(c2)CCC(=O)N3)C1
InChIInChI=1S/C18H25N3O3/c19-11-13-7-8-21(12-13)18(23)2-1-9-24-15-4-5-16-14(10-15)3-6-17(22)20-16/h4-5,10,13H,1-3,6-9,11-12,19H2,(H,20,22)
InChIKeyJEVVVIFLQVMIEA-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.54
Rot. Bonds6

About 6-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one

6-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 119485054) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 6-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID119485054
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name6-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESNCC1CCN(C(=O)CCCOc2ccc3c(c2)CCC(=O)N3)C1
InChIInChI=1S/C18H25N3O3/c19-11-13-7-8-21(12-13)18(23)2-1-9-24-15-4-5-16-14(10-15)3-6-17(22)20-16/h4-5,10,13H,1-3,6-9,11-12,19H2,(H,20,22)
InChIKeyJEVVVIFLQVMIEA-UHFFFAOYSA-N
XLogP1.54
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]pyrrolidine-3-carboxylic acid
CID 119355075
6-[4-[4-(ethylaminomethyl)piperidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 119646080
6-[4-(3-methylpiperidin-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 134005090
1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]piperidine-4-carboxylic acid
CID 119166685
6-[4-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 119623333
6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 119632574
6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 119632573
6-[4-[4-(4-methylpentanoyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 55922389
6-(5-oxo-5-piperazin-1-ylpentoxy)-3,4-dihydro-1H-quinolin-2-one
CID 70505703
6-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 55595558
6-[4-(1,4-diazepan-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 119416167
7-(4-oxo-4-piperidin-1-ylbutoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 172880240

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one (CID 119485054) is 6-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one is NCC1CCN(C(=O)CCCOc2ccc3c(c2)CCC(=O)N3)C1.
What is the InChIKey of 6-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is JEVVVIFLQVMIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c19-11-13-7-8-21(12-13)18(23)2-1-9-24-15-4-5-16-14(10-15)3-6-17(22)20-16/h4-5,10,13H,1-3,6-9,11-12,19H2,(H,20,22).
What are the key properties of 6-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one?
6-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 331.42 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 119485054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).