2-[4-[4-[(2,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-methylamino]butyl-methylamino]phenyl]-7-hydroxy-3,8-dimethoxychromen-4-one

C34H46N2O5 — CID 164861311

About 2-[4-[4-[(2,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-methylamino]butyl-methylamino]phenyl]-7-hydroxy-3,8-dimethoxychromen-4-one

2-[4-[4-[(2,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-methylamino]butyl-methylamino]phenyl]-7-hydroxy-3,8-dimethoxychromen-4-one (PubChem CID 164861311) has the molecular formula C34H46N2O5 and a molecular weight of 562.75 g/mol. Its IUPAC name is 2-[4-[4-[(2,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-methylamino]butyl-methylamino]phenyl]-7-hydroxy-3,8-dimethoxychromen-4-one.

Molecular Properties

• Compound Name: 2-[4-[4-[(2,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-methylamino]butyl-methylamino]phenyl]-7-hydroxy-3,8-dimethoxychromen-4-one
• PubChem CID: 164861311
• Molecular Formula: C34H46N2O5
• Molecular Weight: 562.75 g/mol
• Exact Mass: 562.34
• IUPAC Name: 2-[4-[4-[(2,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-methylamino]butyl-methylamino]phenyl]-7-hydroxy-3,8-dimethoxychromen-4-one
• SMILES: COc1c(-c2ccc(N(C)CCCCN(C)C34CC(C)CC(CCC3C)C4)cc2)oc2c(OC)c(O)ccc2c1=O
• InChI: InChI=1S/C34H46N2O5/c1-22-19-24-10-9-23(2)34(20-22,21-24)36(4)18-8-7-17-35(3)26-13-11-25(12-14-26)30-33(40-6)29(38)27-15-16-28(37)32(39-5)31(27)41-30/h11-16,22-24,37H,7-10,17-21H2,1-6H3
• InChIKey: YKUGRUQYHAJVDZ-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 75.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.75
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-methylamino]butyl-methylamino]phenyl]-7-hydroxy-3,8-dimethoxychromen-4-one?

The IUPAC name of 2-[4-[4-[(2,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-methylamino]butyl-methylamino]phenyl]-7-hydroxy-3,8-dimethoxychromen-4-one (CID 164861311) is 2-[4-[4-[(2,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-methylamino]butyl-methylamino]phenyl]-7-hydroxy-3,8-dimethoxychromen-4-one.

What is the SMILES notation for 2-[4-[4-[(2,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-methylamino]butyl-methylamino]phenyl]-7-hydroxy-3,8-dimethoxychromen-4-one?

The canonical SMILES for 2-[4-[4-[(2,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-methylamino]butyl-methylamino]phenyl]-7-hydroxy-3,8-dimethoxychromen-4-one is COc1c(-c2ccc(N(C)CCCCN(C)C34CC(C)CC(CCC3C)C4)cc2)oc2c(OC)c(O)ccc2c1=O.

What is the InChIKey of 2-[4-[4-[(2,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-methylamino]butyl-methylamino]phenyl]-7-hydroxy-3,8-dimethoxychromen-4-one?

The InChIKey is YKUGRUQYHAJVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O5/c1-22-19-24-10-9-23(2)34(20-22,21-24)36(4)18-8-7-17-35(3)26-13-11-25(12-14-26)30-33(40-6)29(38)27-15-16-28(37)32(39-5)31(27)41-30/h11-16,22-24,37H,7-10,17-21H2,1-6H3.

What are the key properties of 2-[4-[4-[(2,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-methylamino]butyl-methylamino]phenyl]-7-hydroxy-3,8-dimethoxychromen-4-one?

2-[4-[4-[(2,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-methylamino]butyl-methylamino]phenyl]-7-hydroxy-3,8-dimethoxychromen-4-one has a molecular weight of 562.75 g/mol, XLogP of 6.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(2,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-methylamino]butyl-methylamino]phenyl]-7-hydroxy-3,8-dimethoxychromen-4-one is sourced from PubChem (CID 164861311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).