1-[3-[[6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]oxy]propyl]piperidine

C24H38N2O — CID 11545198

IUPAC1-[3-[[6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]oxy]propyl]piperidine
SMILESc1cc2c(cc1OCCCN1CCCCC1)CCCC(CN1CCCC1)C2
InChIInChI=1S/C24H38N2O/c1-2-12-25(13-3-1)16-7-17-27-24-11-10-23-18-21(8-6-9-22(23)19-24)20-26-14-4-5-15-26/h10-11,19,21H,1-9,12-18,20H2
InChIKeyWHBSKIWGSNBGAS-UHFFFAOYSA-N
MW370.58 g/mol
LogP4.53
Rot. Bonds7

About 1-[3-[[6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]oxy]propyl]piperidine

1-[3-[[6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]oxy]propyl]piperidine (PubChem CID 11545198) has the molecular formula C24H38N2O and a molecular weight of 370.58 g/mol. Its IUPAC name is 1-[3-[[6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]oxy]propyl]piperidine.

Molecular Properties

Compound Name1-[3-[[6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]oxy]propyl]piperidine
PubChem CID11545198
Molecular FormulaC24H38N2O
Molecular Weight370.58 g/mol
Exact Mass370.30
IUPAC Name1-[3-[[6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]oxy]propyl]piperidine
SMILESc1cc2c(cc1OCCCN1CCCCC1)CCCC(CN1CCCC1)C2
InChIInChI=1S/C24H38N2O/c1-2-12-25(13-3-1)16-7-17-27-24-11-10-23-18-21(8-6-9-22(23)19-24)20-26-14-4-5-15-26/h10-11,19,21H,1-9,12-18,20H2
InChIKeyWHBSKIWGSNBGAS-UHFFFAOYSA-N
XLogP4.53
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.58
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propan-1-amine
CID 11508621
3-[(1-methylpyrrolidin-2-yl)methyl]-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 58627735
9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 143379957
N-[(3,4-dichlorophenyl)methyl]-3-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propan-1-amine
CID 11525156
1-[3-(3,4-dihydro-2H-chromen-7-yloxy)propyl]piperidine
CID 141195419
1-[3-[(8-methylidene-6,7-dihydro-5H-naphthalen-2-yl)oxy]propyl]piperidine
CID 142171774
1-morpholin-4-yl-N-[3-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propyl]propan-2-amine
CID 11560710
3-benzyl-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 10429768
1-[6-(2-pyrrolidin-1-ylethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine
CID 24771157
[7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 10344137
2-methylsulfanyl-7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinoline
CID 142171872
[1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 67697649

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]oxy]propyl]piperidine?
The IUPAC name of 1-[3-[[6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]oxy]propyl]piperidine (CID 11545198) is 1-[3-[[6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]oxy]propyl]piperidine.
What is the SMILES notation for 1-[3-[[6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]oxy]propyl]piperidine?
The canonical SMILES for 1-[3-[[6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]oxy]propyl]piperidine is c1cc2c(cc1OCCCN1CCCCC1)CCCC(CN1CCCC1)C2.
What is the InChIKey of 1-[3-[[6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]oxy]propyl]piperidine?
The InChIKey is WHBSKIWGSNBGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O/c1-2-12-25(13-3-1)16-7-17-27-24-11-10-23-18-21(8-6-9-22(23)19-24)20-26-14-4-5-15-26/h10-11,19,21H,1-9,12-18,20H2.
What are the key properties of 1-[3-[[6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]oxy]propyl]piperidine?
1-[3-[[6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]oxy]propyl]piperidine has a molecular weight of 370.58 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]oxy]propyl]piperidine is sourced from PubChem (CID 11545198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).