[4-[2-(3-aminophenyl)-6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol

About [4-[2-(3-aminophenyl)-6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol

[4-[2-(3-aminophenyl)-6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 5226471) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is [4-[2-(3-aminophenyl)-6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

Compound Name	[4-[2-(3-aminophenyl)-6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol
PubChem CID	5226471
Molecular Formula	C29H34N2O5
Molecular Weight	490.60 g/mol
Exact Mass	490.25
IUPAC Name	[4-[2-(3-aminophenyl)-6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol
SMILES	COc1cc2c(cc1OC)CN(CC1CC(c3ccc(CO)cc3)OC(c3cccc(N)c3)O1)CC2
InChI	InChI=1S/C29H34N2O5/c1-33-27-13-21-10-11-31(16-23(21)14-28(27)34-2)17-25-15-26(20-8-6-19(18-32)7-9-20)36-29(35-25)22-4-3-5-24(30)12-22/h3-9,12-14,25-26,29,32H,10-11,15-18,30H2,1-2H3
InChIKey	IQBQEGFYMVRNNW-UHFFFAOYSA-N
XLogP	4.38
TPSA	86.41 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-aminophenyl)-6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol?

The IUPAC name of [4-[2-(3-aminophenyl)-6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol (CID 5226471) is [4-[2-(3-aminophenyl)-6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol.

What is the SMILES notation for [4-[2-(3-aminophenyl)-6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol?

The canonical SMILES for [4-[2-(3-aminophenyl)-6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol is COc1cc2c(cc1OC)CN(CC1CC(c3ccc(CO)cc3)OC(c3cccc(N)c3)O1)CC2.

What is the InChIKey of [4-[2-(3-aminophenyl)-6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol?

The InChIKey is IQBQEGFYMVRNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-33-27-13-21-10-11-31(16-23(21)14-28(27)34-2)17-25-15-26(20-8-6-19(18-32)7-9-20)36-29(35-25)22-4-3-5-24(30)12-22/h3-9,12-14,25-26,29,32H,10-11,15-18,30H2,1-2H3.

What are the key properties of [4-[2-(3-aminophenyl)-6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol?

[4-[2-(3-aminophenyl)-6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 490.60 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(3-aminophenyl)-6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 5226471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).