N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide;formic acid

C22H30N4O4 — CID 154908208

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide;formic acid
SMILESO=C(NCCN1CCc2ccccc2C1)N1CCN(Cc2ccco2)CC1.O=CO
InChIInChI=1S/C21H28N4O2.CH2O2/c26-21(25-13-11-24(12-14-25)17-20-6-3-15-27-20)22-8-10-23-9-7-18-4-1-2-5-19(18)16-23;2-1-3/h1-6,15H,7-14,16-17H2,(H,22,26);1H,(H,2,3)
InChIKeyGHZXIVQUQLGSTD-UHFFFAOYSA-N
MW414.51 g/mol
LogP1.87
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide;formic acid

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide;formic acid (PubChem CID 154908208) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide;formic acid.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide;formic acid
PubChem CID154908208
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide;formic acid
SMILESO=C(NCCN1CCc2ccccc2C1)N1CCN(Cc2ccco2)CC1.O=CO
InChIInChI=1S/C21H28N4O2.CH2O2/c26-21(25-13-11-24(12-14-25)17-20-6-3-15-27-20)22-8-10-23-9-7-18-4-1-2-5-19(18)16-23;2-1-3/h1-6,15H,7-14,16-17H2,(H,22,26);1H,(H,2,3)
InChIKeyGHZXIVQUQLGSTD-UHFFFAOYSA-N
XLogP1.87
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide;formic acid with MolForge

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Related Compounds

4-(furan-2-ylmethyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 113106387
(3S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 97269175
N-(furan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 16645751
N-(2-tert-butylsulfanylethyl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide
CID 86884757
N-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-3-oxopropyl]furan-2-carboxamide
CID 38552373
N-[(4-chlorophenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide
CID 113106373
4-(furan-2-ylmethyl)-N-[(4-phenyloxan-4-yl)methyl]piperazine-1-carboxamide
CID 119070855
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]furan-2-carboxamide
CID 39614119
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
4-(furan-2-ylmethyl)-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 17379875
4-(furan-2-ylmethyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboxamide
CID 53498467
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(sulfamoylmethyl)pyrrolidine-1-carboxamide
CID 122556978

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide;formic acid?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide;formic acid (CID 154908208) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide;formic acid.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide;formic acid?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide;formic acid is O=C(NCCN1CCc2ccccc2C1)N1CCN(Cc2ccco2)CC1.O=CO.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide;formic acid?
The InChIKey is GHZXIVQUQLGSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.CH2O2/c26-21(25-13-11-24(12-14-25)17-20-6-3-15-27-20)22-8-10-23-9-7-18-4-1-2-5-19(18)16-23;2-1-3/h1-6,15H,7-14,16-17H2,(H,22,26);1H,(H,2,3).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide;formic acid?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide;formic acid has a molecular weight of 414.51 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide;formic acid is sourced from PubChem (CID 154908208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).