N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide

C41H48N4O7 — CID 6675232

About N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide

N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide (PubChem CID 6675232) has the molecular formula C41H48N4O7 and a molecular weight of 708.86 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide
• PubChem CID: 6675232
• Molecular Formula: C41H48N4O7
• Molecular Weight: 708.86 g/mol
• Exact Mass: 708.35
• IUPAC Name: N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide
• SMILES: COc1cc2c(cc1OC)CN(C[C@H]1C[C@@H](c3ccc(CO)cc3)O[C@@H](c3ccc(CNC(=O)CCCC(=O)Nc4ccccc4N)cc3)O1)CC2
• InChI: InChI=1S/C41H48N4O7/c1-49-37-20-31-18-19-45(24-32(31)21-38(37)50-2)25-33-22-36(29-14-12-28(26-46)13-15-29)52-41(51-33)30-16-10-27(11-17-30)23-43-39(47)8-5-9-40(48)44-35-7-4-3-6-34(35)42/h3-4,6-7,10-17,20-21,33,36,41,46H,5,8-9,18-19,22-26,42H2,1-2H3,(H,43,47)(H,44,48)/t33-,36+,41+/m1/s1
• InChIKey: BLIBAWQUTWSCSG-ACSGNZHVSA-N
• XLogP: 5.81
• TPSA: 144.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.86
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide (CID 6675232) is N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide is COc1cc2c(cc1OC)CN(C[C@H]1C[C@@H](c3ccc(CO)cc3)O[C@@H](c3ccc(CNC(=O)CCCC(=O)Nc4ccccc4N)cc3)O1)CC2.

What is the InChIKey of N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide?

The InChIKey is BLIBAWQUTWSCSG-ACSGNZHVSA-N. The full InChI is InChI=1S/C41H48N4O7/c1-49-37-20-31-18-19-45(24-32(31)21-38(37)50-2)25-33-22-36(29-14-12-28(26-46)13-15-29)52-41(51-33)30-16-10-27(11-17-30)23-43-39(47)8-5-9-40(48)44-35-7-4-3-6-34(35)42/h3-4,6-7,10-17,20-21,33,36,41,46H,5,8-9,18-19,22-26,42H2,1-2H3,(H,43,47)(H,44,48)/t33-,36+,41+/m1/s1.

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

N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide has a molecular weight of 708.86 g/mol, XLogP of 5.81, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide is sourced from PubChem (CID 6675232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).