N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide

C25H26N4O3 — CID 55801454

About N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide

N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide (PubChem CID 55801454) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide.

Molecular Properties

• Compound Name: N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide
• PubChem CID: 55801454
• Molecular Formula: C25H26N4O3
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.20
• IUPAC Name: N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide
• SMILES: O=C(C=Cc1ccco1)NCCC(=O)NCc1ccc(N2CCc3ccccc3C2)nc1
• InChI: InChI=1S/C25H26N4O3/c30-24(10-8-22-6-3-15-32-22)26-13-11-25(31)28-17-19-7-9-23(27-16-19)29-14-12-20-4-1-2-5-21(20)18-29/h1-10,15-16H,11-14,17-18H2,(H,26,30)(H,28,31)
• InChIKey: MTEYMQVDZMPSJK-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 87.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide?

The IUPAC name of N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide (CID 55801454) is N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide.

What is the SMILES notation for N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide?

The canonical SMILES for N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide is O=C(C=Cc1ccco1)NCCC(=O)NCc1ccc(N2CCc3ccccc3C2)nc1.

What is the InChIKey of N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide?

The InChIKey is MTEYMQVDZMPSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c30-24(10-8-22-6-3-15-32-22)26-13-11-25(31)28-17-19-7-9-23(27-16-19)29-14-12-20-4-1-2-5-21(20)18-29/h1-10,15-16H,11-14,17-18H2,(H,26,30)(H,28,31).

What are the key properties of N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide?

N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide has a molecular weight of 430.51 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide is sourced from PubChem (CID 55801454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).