1-cyclobutyl-6-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydroisoquinoline

C21H32N2O — CID 91215800

IUPAC1-cyclobutyl-6-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydroisoquinoline
SMILESc1cc2c(cc1OCCCN1CCCCC1)CCNC2C1CCC1
InChIInChI=1S/C21H32N2O/c1-2-12-23(13-3-1)14-5-15-24-19-8-9-20-18(16-19)10-11-22-21(20)17-6-4-7-17/h8-9,16-17,21-22H,1-7,10-15H2
InChIKeyCITJNQAZLSXLLN-UHFFFAOYSA-N
MW328.50 g/mol
LogP3.93
Rot. Bonds6

About 1-cyclobutyl-6-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydroisoquinoline

1-cyclobutyl-6-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 91215800) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-cyclobutyl-6-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-cyclobutyl-6-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydroisoquinoline
PubChem CID91215800
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name1-cyclobutyl-6-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydroisoquinoline
SMILESc1cc2c(cc1OCCCN1CCCCC1)CCNC2C1CCC1
InChIInChI=1S/C21H32N2O/c1-2-12-23(13-3-1)14-5-15-24-19-8-9-20-18(16-19)10-11-22-21(20)17-6-4-7-17/h8-9,16-17,21-22H,1-7,10-15H2
InChIKeyCITJNQAZLSXLLN-UHFFFAOYSA-N
XLogP3.93
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 10344137
1-[6-(2-pyrrolidin-1-ylethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine
CID 24771157
1-[3-[[6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]oxy]propyl]piperidine
CID 11545198
9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 143379957
3-[(1-methylpyrrolidin-2-yl)methyl]-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 58627735
2-methyl-4-(3-piperidin-1-ylpropoxy)aniline
CID 39351364
1-[3-(3-cyclopropylphenoxy)propyl]pyrrolidine
CID 91040173
(4aS,4bR,10bS,12aS)-1,12a-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-2,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinoline
CID 177381087
1-[4-(3,4-dimethylphenoxy)butyl]azepane
CID 2194954
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
1-[3-[(8-methylidene-6,7-dihydro-5H-naphthalen-2-yl)oxy]propyl]piperidine
CID 142171774
(NZ)-N-[5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 107684225

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-6-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-cyclobutyl-6-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydroisoquinoline (CID 91215800) is 1-cyclobutyl-6-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-cyclobutyl-6-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-cyclobutyl-6-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydroisoquinoline is c1cc2c(cc1OCCCN1CCCCC1)CCNC2C1CCC1.
What is the InChIKey of 1-cyclobutyl-6-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is CITJNQAZLSXLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O/c1-2-12-23(13-3-1)14-5-15-24-19-8-9-20-18(16-19)10-11-22-21(20)17-6-4-7-17/h8-9,16-17,21-22H,1-7,10-15H2.
What are the key properties of 1-cyclobutyl-6-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydroisoquinoline?
1-cyclobutyl-6-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 328.50 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-6-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 91215800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).