7-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl]-2,3-dimethoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride

C28H38ClNO5 — CID 175678619

About 7-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl]-2,3-dimethoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride

7-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl]-2,3-dimethoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride (PubChem CID 175678619) has the molecular formula C28H38ClNO5 and a molecular weight of 504.07 g/mol. Its IUPAC name is 7-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl]-2,3-dimethoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride.

Molecular Properties

• Compound Name: 7-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl]-2,3-dimethoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
• PubChem CID: 175678619
• Molecular Formula: C28H38ClNO5
• Molecular Weight: 504.07 g/mol
• Exact Mass: 503.24
• IUPAC Name: 7-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl]-2,3-dimethoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
• SMILES: COc1cc2c(cc1OC)CC(=O)C(CCCN(C)CC1Cc3cc(OC)c(OC)cc31)CC2.Cl
• InChI: InChI=1S/C28H37NO5.ClH/c1-29(17-22-11-21-15-27(33-4)28(34-5)16-23(21)22)10-6-7-18-8-9-19-13-25(31-2)26(32-3)14-20(19)12-24(18)30;/h13-16,18,22H,6-12,17H2,1-5H3;1H
• InChIKey: UWWCXFWJTUWTFF-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.07
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl]-2,3-dimethoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?

The IUPAC name of 7-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl]-2,3-dimethoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride (CID 175678619) is 7-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl]-2,3-dimethoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride.

What is the SMILES notation for 7-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl]-2,3-dimethoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?

The canonical SMILES for 7-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl]-2,3-dimethoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride is COc1cc2c(cc1OC)CC(=O)C(CCCN(C)CC1Cc3cc(OC)c(OC)cc31)CC2.Cl.

What is the InChIKey of 7-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl]-2,3-dimethoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?

The InChIKey is UWWCXFWJTUWTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO5.ClH/c1-29(17-22-11-21-15-27(33-4)28(34-5)16-23(21)22)10-6-7-18-8-9-19-13-25(31-2)26(32-3)14-20(19)12-24(18)30;/h13-16,18,22H,6-12,17H2,1-5H3;1H.

What are the key properties of 7-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl]-2,3-dimethoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?

7-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl]-2,3-dimethoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride has a molecular weight of 504.07 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl]-2,3-dimethoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride is sourced from PubChem (CID 175678619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).