2-[2-[2-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methylamino]ethoxy]ethoxy]ethanol

C29H45N5O4 — CID 171654175

About 2-[2-[2-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methylamino]ethoxy]ethoxy]ethanol

2-[2-[2-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methylamino]ethoxy]ethoxy]ethanol (PubChem CID 171654175) has the molecular formula C29H45N5O4 and a molecular weight of 527.71 g/mol. Its IUPAC name is 2-[2-[2-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methylamino]ethoxy]ethoxy]ethanol.

Molecular Properties

• Compound Name: 2-[2-[2-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methylamino]ethoxy]ethoxy]ethanol
• PubChem CID: 171654175
• Molecular Formula: C29H45N5O4
• Molecular Weight: 527.71 g/mol
• Exact Mass: 527.35
• IUPAC Name: 2-[2-[2-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methylamino]ethoxy]ethoxy]ethanol
• SMILES: CCCCCNC1=c2/c(ccn2Cc2ccc(CNCCOCCOCCO)cc2OC)=C\CC/C(N)=N\1
• InChI: InChI=1S/C29H45N5O4/c1-3-4-5-12-32-29-28-24(7-6-8-27(30)33-29)11-14-34(28)22-25-10-9-23(20-26(25)36-2)21-31-13-16-37-18-19-38-17-15-35/h7,9-11,14,20,31-32,35H,3-6,8,12-13,15-19,21-22H2,1-2H3,(H2,30,33)/b24-7-,29-28+
• InChIKey: AVSIFNYQVPVSBW-AJQKOXPOSA-N
• XLogP: 1.44
• TPSA: 115.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methylamino]ethoxy]ethoxy]ethanol?

The IUPAC name of 2-[2-[2-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methylamino]ethoxy]ethoxy]ethanol (CID 171654175) is 2-[2-[2-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methylamino]ethoxy]ethoxy]ethanol.

What is the SMILES notation for 2-[2-[2-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methylamino]ethoxy]ethoxy]ethanol?

The canonical SMILES for 2-[2-[2-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methylamino]ethoxy]ethoxy]ethanol is CCCCCNC1=c2/c(ccn2Cc2ccc(CNCCOCCOCCO)cc2OC)=C\CC/C(N)=N\1.

What is the InChIKey of 2-[2-[2-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methylamino]ethoxy]ethoxy]ethanol?

The InChIKey is AVSIFNYQVPVSBW-AJQKOXPOSA-N. The full InChI is InChI=1S/C29H45N5O4/c1-3-4-5-12-32-29-28-24(7-6-8-27(30)33-29)11-14-34(28)22-25-10-9-23(20-26(25)36-2)21-31-13-16-37-18-19-38-17-15-35/h7,9-11,14,20,31-32,35H,3-6,8,12-13,15-19,21-22H2,1-2H3,(H2,30,33)/b24-7-,29-28+.

What are the key properties of 2-[2-[2-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methylamino]ethoxy]ethoxy]ethanol?

2-[2-[2-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methylamino]ethoxy]ethoxy]ethanol has a molecular weight of 527.71 g/mol, XLogP of 1.44, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methylamino]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 171654175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).