9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine

C30H44N2O — CID 142583968

About 9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine

9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine (PubChem CID 142583968) has the molecular formula C30H44N2O and a molecular weight of 448.70 g/mol. Its IUPAC name is 9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine.

Molecular Properties

• Compound Name: 9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine
• PubChem CID: 142583968
• Molecular Formula: C30H44N2O
• Molecular Weight: 448.70 g/mol
• Exact Mass: 448.35
• IUPAC Name: 9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine
• SMILES: C=C(C)OC(=C)C1=CCC2(C)C=CCC(N/C(=C/C)C3(C)CCN(CC(C)C)CC3)=CC2=C1
• InChI: InChI=1S/C30H44N2O/c1-9-28(30(8)15-17-32(18-16-30)21-22(2)3)31-27-11-10-13-29(7)14-12-25(19-26(29)20-27)24(6)33-23(4)5/h9-10,12-13,19-20,22,31H,4,6,11,14-18,21H2,1-3,5,7-8H3/b28-9+
• InChIKey: HTDGVOMLOGDDBX-HIUVJMHLSA-N
• XLogP: 7.41
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.70
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine?

The IUPAC name of 9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine (CID 142583968) is 9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine.

What is the SMILES notation for 9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine?

The canonical SMILES for 9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine is C=C(C)OC(=C)C1=CCC2(C)C=CCC(N/C(=C/C)C3(C)CCN(CC(C)C)CC3)=CC2=C1.

What is the InChIKey of 9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine?

The InChIKey is HTDGVOMLOGDDBX-HIUVJMHLSA-N. The full InChI is InChI=1S/C30H44N2O/c1-9-28(30(8)15-17-32(18-16-30)21-22(2)3)31-27-11-10-13-29(7)14-12-25(19-26(29)20-27)24(6)33-23(4)5/h9-10,12-13,19-20,22,31H,4,6,11,14-18,21H2,1-3,5,7-8H3/b28-9+.

What are the key properties of 9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine?

9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine has a molecular weight of 448.70 g/mol, XLogP of 7.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine is sourced from PubChem (CID 142583968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).