N-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide

C27H32N2O — CID 90911678

About N-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide

N-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide (PubChem CID 90911678) has the molecular formula C27H32N2O and a molecular weight of 400.57 g/mol. Its IUPAC name is N-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
• PubChem CID: 90911678
• Molecular Formula: C27H32N2O
• Molecular Weight: 400.57 g/mol
• Exact Mass: 400.25
• IUPAC Name: N-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
• SMILES: Cc1cccc(C=CC(=O)N(C)c2cccc3c2C[C@H]2NCC[C@@]34CCCC[C@@H]24)c1
• InChI: InChI=1S/C27H32N2O/c1-19-7-5-8-20(17-19)12-13-26(30)29(2)25-11-6-10-22-21(25)18-24-23-9-3-4-14-27(22,23)15-16-28-24/h5-8,10-13,17,23-24,28H,3-4,9,14-16,18H2,1-2H3/t23-,24+,27-/m0/s1
• InChIKey: WSELUHNAJSLVOV-XFAFFCHDSA-N
• XLogP: 5.02
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.57
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide?

The IUPAC name of N-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide (CID 90911678) is N-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide.

What is the SMILES notation for N-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide?

The canonical SMILES for N-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide is Cc1cccc(C=CC(=O)N(C)c2cccc3c2C[C@H]2NCC[C@@]34CCCC[C@@H]24)c1.

What is the InChIKey of N-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide?

The InChIKey is WSELUHNAJSLVOV-XFAFFCHDSA-N. The full InChI is InChI=1S/C27H32N2O/c1-19-7-5-8-20(17-19)12-13-26(30)29(2)25-11-6-10-22-21(25)18-24-23-9-3-4-14-27(22,23)15-16-28-24/h5-8,10-13,17,23-24,28H,3-4,9,14-16,18H2,1-2H3/t23-,24+,27-/m0/s1.

What are the key properties of N-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide?

N-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide has a molecular weight of 400.57 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 90911678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).