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

C18H26ClN3O3 — CID 119632573

IUPAC6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
SMILESCl.NCC1CCCN1C(=O)CCCOc1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C18H25N3O3.ClH/c19-12-14-3-1-9-21(14)18(23)4-2-10-24-15-6-7-16-13(11-15)5-8-17(22)20-16;/h6-7,11,14H,1-5,8-10,12,19H2,(H,20,22);1H
InChIKeyUDLOKCXLQNBDJO-UHFFFAOYSA-N
MW367.88 g/mol
LogP2.10
Rot. Bonds6

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

6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride (PubChem CID 119632573) has the molecular formula C18H26ClN3O3 and a molecular weight of 367.88 g/mol. Its IUPAC name is 6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride.

Molecular Properties

Compound Name6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
PubChem CID119632573
Molecular FormulaC18H26ClN3O3
Molecular Weight367.88 g/mol
Exact Mass367.17
IUPAC Name6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
SMILESCl.NCC1CCCN1C(=O)CCCOc1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C18H25N3O3.ClH/c19-12-14-3-1-9-21(14)18(23)4-2-10-24-15-6-7-16-13(11-15)5-8-17(22)20-16;/h6-7,11,14H,1-5,8-10,12,19H2,(H,20,22);1H
InChIKeyUDLOKCXLQNBDJO-UHFFFAOYSA-N
XLogP2.10
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 52.10
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

6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 119632574
6-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 119650186
6-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 119485054
6-[4-(3-methylpiperidin-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 134005090
6-[4-(1,4-diazepan-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 119416167
1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]piperidine-4-carboxylic acid
CID 119166685
1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]pyrrolidine-3-carboxylic acid
CID 119355075
6-[4-[4-(4-methylpentanoyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 55922389
6-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 55595558
N-(2-amino-1-cyclopropylethyl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide;hydrochloride
CID 119615003
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride
CID 119632862
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-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The IUPAC name of 6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride (CID 119632573) is 6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride.
What is the SMILES notation for 6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The canonical SMILES for 6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride is Cl.NCC1CCCN1C(=O)CCCOc1ccc2c(c1)CCC(=O)N2.
What is the InChIKey of 6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The InChIKey is UDLOKCXLQNBDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3.ClH/c19-12-14-3-1-9-21(14)18(23)4-2-10-24-15-6-7-16-13(11-15)5-8-17(22)20-16;/h6-7,11,14H,1-5,8-10,12,19H2,(H,20,22);1H.
What are the key properties of 6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride has a molecular weight of 367.88 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 119632573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).