N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(6-methoxy-3-pyridinyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide

C39H43N5O3 — CID 66913156

About N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(6-methoxy-3-pyridinyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide

N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(6-methoxy-3-pyridinyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide (PubChem CID 66913156) has the molecular formula C39H43N5O3 and a molecular weight of 629.81 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(6-methoxy-3-pyridinyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(6-methoxy-3-pyridinyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
• PubChem CID: 66913156
• Molecular Formula: C39H43N5O3
• Molecular Weight: 629.81 g/mol
• Exact Mass: 629.34
• IUPAC Name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(6-methoxy-3-pyridinyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
• SMILES: COc1ccc(C=CC(=O)N(Cc2ccc(N3CCN(C)CC3)cc2)C(Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cn1
• InChI: InChI=1S/C39H43N5O3/c1-41-22-24-42(25-23-41)35-16-12-32(13-17-35)28-44(38(45)19-15-31-14-18-37(47-2)40-27-31)36(26-30-8-4-3-5-9-30)39(46)43-21-20-33-10-6-7-11-34(33)29-43/h3-19,27,36H,20-26,28-29H2,1-2H3
• InChIKey: DCTPDNZDLNRNIP-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 69.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.81
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(6-methoxy-3-pyridinyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide?

The IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(6-methoxy-3-pyridinyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide (CID 66913156) is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(6-methoxy-3-pyridinyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide.

What is the SMILES notation for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(6-methoxy-3-pyridinyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide?

The canonical SMILES for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(6-methoxy-3-pyridinyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide is COc1ccc(C=CC(=O)N(Cc2ccc(N3CCN(C)CC3)cc2)C(Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cn1.

What is the InChIKey of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(6-methoxy-3-pyridinyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide?

The InChIKey is DCTPDNZDLNRNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N5O3/c1-41-22-24-42(25-23-41)35-16-12-32(13-17-35)28-44(38(45)19-15-31-14-18-37(47-2)40-27-31)36(26-30-8-4-3-5-9-30)39(46)43-21-20-33-10-6-7-11-34(33)29-43/h3-19,27,36H,20-26,28-29H2,1-2H3.

What are the key properties of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(6-methoxy-3-pyridinyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide?

N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(6-methoxy-3-pyridinyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide has a molecular weight of 629.81 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(6-methoxy-3-pyridinyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 66913156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).