N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide

C22H34N4O — CID 87005803

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide
SMILESO=C(NCCCN1CCc2ccccc2C1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C22H34N4O/c27-22(26-16-9-21(10-17-26)25-13-3-4-14-25)23-11-5-12-24-15-8-19-6-1-2-7-20(19)18-24/h1-2,6-7,21H,3-5,8-18H2,(H,23,27)
InChIKeyLXFBPEWNZJZZQI-UHFFFAOYSA-N
MW370.54 g/mol
LogP2.70
Rot. Bonds5

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide (PubChem CID 87005803) has the molecular formula C22H34N4O and a molecular weight of 370.54 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide
PubChem CID87005803
Molecular FormulaC22H34N4O
Molecular Weight370.54 g/mol
Exact Mass370.27
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide
SMILESO=C(NCCCN1CCc2ccccc2C1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C22H34N4O/c27-22(26-16-9-21(10-17-26)25-13-3-4-14-25)23-11-5-12-24-15-8-19-6-1-2-7-20(19)18-24/h1-2,6-7,21H,3-5,8-18H2,(H,23,27)
InChIKeyLXFBPEWNZJZZQI-UHFFFAOYSA-N
XLogP2.70
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 52.70
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

2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 50768066
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(sulfamoylmethyl)pyrrolidine-1-carboxamide
CID 122556978
1-cyclopentyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 86929747
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220
2-(cyclopropylmethylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride
CID 119851340
N-cyclopentyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoylamino]propanamide
CID 86831325
N-benzyl-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 71192982
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
1-(benzenesulfonyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-3-carboxamide
CID 133167879
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
1-(4-cyclopentylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420589
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]furan-2-carboxamide
CID 39614119

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide (CID 87005803) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide is O=C(NCCCN1CCc2ccccc2C1)N1CCC(N2CCCC2)CC1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide?
The InChIKey is LXFBPEWNZJZZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O/c27-22(26-16-9-21(10-17-26)25-13-3-4-14-25)23-11-5-12-24-15-8-19-6-1-2-7-20(19)18-24/h1-2,6-7,21H,3-5,8-18H2,(H,23,27).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide has a molecular weight of 370.54 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide is sourced from PubChem (CID 87005803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).