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

C30H36N2O — CID 90815851

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

N-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-ynamide (PubChem CID 90815851) has the molecular formula C30H36N2O and a molecular weight of 440.63 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]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-ynamide.

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]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-ynamide
• PubChem CID: 90815851
• Molecular Formula: C30H36N2O
• Molecular Weight: 440.63 g/mol
• Exact Mass: 440.28
• IUPAC Name: N-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-ynamide
• SMILES: Cc1cccc(C#CC(=O)N(CC(C)C)c2cccc3c2C[C@H]2NCC[C@@]34CCCC[C@@H]24)c1
• InChI: InChI=1S/C30H36N2O/c1-21(2)20-32(29(33)14-13-23-9-6-8-22(3)18-23)28-12-7-11-25-24(28)19-27-26-10-4-5-15-30(25,26)16-17-31-27/h6-9,11-12,18,21,26-27,31H,4-5,10,15-17,19-20H2,1-3H3/t26-,27+,30-/m0/s1
• InChIKey: PNMZYTRHIDONII-DURBRWELSA-N
• XLogP: 5.38
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.63
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', '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]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-ynamide?

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]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-ynamide (CID 90815851) is N-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-ynamide.

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]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-ynamide?

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]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-ynamide is Cc1cccc(C#CC(=O)N(CC(C)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]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-ynamide?

The InChIKey is PNMZYTRHIDONII-DURBRWELSA-N. The full InChI is InChI=1S/C30H36N2O/c1-21(2)20-32(29(33)14-13-23-9-6-8-22(3)18-23)28-12-7-11-25-24(28)19-27-26-10-4-5-15-30(25,26)16-17-31-27/h6-9,11-12,18,21,26-27,31H,4-5,10,15-17,19-20H2,1-3H3/t26-,27+,30-/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]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-ynamide?

N-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-ynamide has a molecular weight of 440.63 g/mol, XLogP of 5.38, 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]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-ynamide is sourced from PubChem (CID 90815851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).