2-methyl-N-[1-(8-nitroisoquinolin-5-yl)piperidin-4-yl]furan-3-carboxamide

C20H20N4O4 — CID 133287364

IUPAC2-methyl-N-[1-(8-nitroisoquinolin-5-yl)piperidin-4-yl]furan-3-carboxamide
SMILESCc1occc1C(=O)NC1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
InChIInChI=1S/C20H20N4O4/c1-13-15(7-11-28-13)20(25)22-14-5-9-23(10-6-14)18-2-3-19(24(26)27)17-12-21-8-4-16(17)18/h2-4,7-8,11-12,14H,5-6,9-10H2,1H3,(H,22,25)
InChIKeyAPEUFBFBDCWBCF-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.44
Rot. Bonds4

About 2-methyl-N-[1-(8-nitroisoquinolin-5-yl)piperidin-4-yl]furan-3-carboxamide

2-methyl-N-[1-(8-nitroisoquinolin-5-yl)piperidin-4-yl]furan-3-carboxamide (PubChem CID 133287364) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-methyl-N-[1-(8-nitroisoquinolin-5-yl)piperidin-4-yl]furan-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[1-(8-nitroisoquinolin-5-yl)piperidin-4-yl]furan-3-carboxamide
PubChem CID133287364
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name2-methyl-N-[1-(8-nitroisoquinolin-5-yl)piperidin-4-yl]furan-3-carboxamide
SMILESCc1occc1C(=O)NC1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
InChIInChI=1S/C20H20N4O4/c1-13-15(7-11-28-13)20(25)22-14-5-9-23(10-6-14)18-2-3-19(24(26)27)17-12-21-8-4-16(17)18/h2-4,7-8,11-12,14H,5-6,9-10H2,1H3,(H,22,25)
InChIKeyAPEUFBFBDCWBCF-UHFFFAOYSA-N
XLogP3.44
TPSA101.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-N-[1-(8-nitroisoquinolin-5-yl)piperidin-4-yl]furan-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-(8-nitroisoquinolin-5-yl)piperidin-4-yl]furan-3-carboxamide?
The IUPAC name of 2-methyl-N-[1-(8-nitroisoquinolin-5-yl)piperidin-4-yl]furan-3-carboxamide (CID 133287364) is 2-methyl-N-[1-(8-nitroisoquinolin-5-yl)piperidin-4-yl]furan-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[1-(8-nitroisoquinolin-5-yl)piperidin-4-yl]furan-3-carboxamide?
The canonical SMILES for 2-methyl-N-[1-(8-nitroisoquinolin-5-yl)piperidin-4-yl]furan-3-carboxamide is Cc1occc1C(=O)NC1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1.
What is the InChIKey of 2-methyl-N-[1-(8-nitroisoquinolin-5-yl)piperidin-4-yl]furan-3-carboxamide?
The InChIKey is APEUFBFBDCWBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-13-15(7-11-28-13)20(25)22-14-5-9-23(10-6-14)18-2-3-19(24(26)27)17-12-21-8-4-16(17)18/h2-4,7-8,11-12,14H,5-6,9-10H2,1H3,(H,22,25).
What are the key properties of 2-methyl-N-[1-(8-nitroisoquinolin-5-yl)piperidin-4-yl]furan-3-carboxamide?
2-methyl-N-[1-(8-nitroisoquinolin-5-yl)piperidin-4-yl]furan-3-carboxamide has a molecular weight of 380.40 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-(8-nitroisoquinolin-5-yl)piperidin-4-yl]furan-3-carboxamide is sourced from PubChem (CID 133287364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).