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

C22H31N3O3 — CID 119623333

IUPAC6-[4-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(OCCCC(=O)N3CCC(NCC4CC4)CC3)ccc2N1
InChIInChI=1S/C22H31N3O3/c26-21-8-5-17-14-19(6-7-20(17)24-21)28-13-1-2-22(27)25-11-9-18(10-12-25)23-15-16-3-4-16/h6-7,14,16,18,23H,1-5,8-13,15H2,(H,24,26)
InChIKeyDMCNMRGADOBDBD-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.72
Rot. Bonds8

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

6-[4-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 119623333) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 6-[4-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID119623333
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name6-[4-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(OCCCC(=O)N3CCC(NCC4CC4)CC3)ccc2N1
InChIInChI=1S/C22H31N3O3/c26-21-8-5-17-14-19(6-7-20(17)24-21)28-13-1-2-22(27)25-11-9-18(10-12-25)23-15-16-3-4-16/h6-7,14,16,18,23H,1-5,8-13,15H2,(H,24,26)
InChIKeyDMCNMRGADOBDBD-UHFFFAOYSA-N
XLogP2.72
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.72
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-[4-(ethylaminomethyl)piperidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 119646080
1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]piperidine-4-carboxylic acid
CID 119166685
6-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 119485054
1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]pyrrolidine-3-carboxylic acid
CID 119355075
6-(5-oxo-5-piperazin-1-ylpentoxy)-3,4-dihydro-1H-quinolin-2-one
CID 70505703
6-[4-(3-methylpiperidin-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 134005090
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
6-[4-[4-(4-methylpentanoyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 55922389
7-(4-oxo-4-piperidin-1-ylbutoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 172880240
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one;hydrochloride
CID 119625531
6-[4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 55970935

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[4-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one (CID 119623333) is 6-[4-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[4-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(OCCCC(=O)N3CCC(NCC4CC4)CC3)ccc2N1.
What is the InChIKey of 6-[4-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is DMCNMRGADOBDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c26-21-8-5-17-14-19(6-7-20(17)24-21)28-13-1-2-22(27)25-11-9-18(10-12-25)23-15-16-3-4-16/h6-7,14,16,18,23H,1-5,8-13,15H2,(H,24,26).
What are the key properties of 6-[4-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one?
6-[4-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 385.51 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 119623333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).