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

C19H28ClN3O3 — CID 119650186

IUPAC6-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
SMILESCNCC1CCCN1C(=O)CCCOc1ccc2c(c1)CCC(=O)N2.Cl
InChIInChI=1S/C19H27N3O3.ClH/c1-20-13-15-4-2-10-22(15)19(24)5-3-11-25-16-7-8-17-14(12-16)6-9-18(23)21-17;/h7-8,12,15,20H,2-6,9-11,13H2,1H3,(H,21,23);1H
InChIKeyHWISFIRTQGYCGS-UHFFFAOYSA-N
MW381.90 g/mol
LogP2.36
Rot. Bonds7

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

6-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride (PubChem CID 119650186) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is 6-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride.

Molecular Properties

Compound Name6-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
PubChem CID119650186
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC Name6-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
SMILESCNCC1CCCN1C(=O)CCCOc1ccc2c(c1)CCC(=O)N2.Cl
InChIInChI=1S/C19H27N3O3.ClH/c1-20-13-15-4-2-10-22(15)19(24)5-3-11-25-16-7-8-17-14(12-16)6-9-18(23)21-17;/h7-8,12,15,20H,2-6,9-11,13H2,1H3,(H,21,23);1H
InChIKeyHWISFIRTQGYCGS-UHFFFAOYSA-N
XLogP2.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 52.36
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;hydrochloride
CID 119632573
6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 119632574
6-[4-(3-methylpiperidin-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 134005090
6-[4-[4-(ethylaminomethyl)piperidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 119646080
6-[4-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 119623333
N-[2-(methylamino)ethyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide;hydrochloride
CID 119501892
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
methyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate
CID 13109798
1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]pyrrolidine-3-carboxylic acid
CID 119355075
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-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 119485054

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The IUPAC name of 6-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride (CID 119650186) is 6-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride.
What is the SMILES notation for 6-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The canonical SMILES for 6-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride is CNCC1CCCN1C(=O)CCCOc1ccc2c(c1)CCC(=O)N2.Cl.
What is the InChIKey of 6-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The InChIKey is HWISFIRTQGYCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3.ClH/c1-20-13-15-4-2-10-22(15)19(24)5-3-11-25-16-7-8-17-14(12-16)6-9-18(23)21-17;/h7-8,12,15,20H,2-6,9-11,13H2,1H3,(H,21,23);1H.
What are the key properties of 6-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
6-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride has a molecular weight of 381.90 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 119650186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).