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

C29H42N4O6 — CID 171653915

IUPAC2-[2-[2-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]acetic acid
SMILESCCCCCNC1=c2/c(ccn2Cc2ccc(COCCOCCOCC(=O)O)cc2OC)=C\CC/C(N)=N\1
InChIInChI=1S/C29H42N4O6/c1-3-4-5-12-31-29-28-23(7-6-8-26(30)32-29)11-13-33(28)19-24-10-9-22(18-25(24)36-2)20-38-16-14-37-15-17-39-21-27(34)35/h7,9-11,13,18,31H,3-6,8,12,14-17,19-21H2,1-2H3,(H2,30,32)(H,34,35)/b23-7-,29-28+
InChIKeyNNQKWAPFIJVBTE-SPEPBESJSA-N
MW542.68 g/mol
LogP1.96
Rot. Bonds18

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

2-[2-[2-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]acetic acid (PubChem CID 171653915) has the molecular formula C29H42N4O6 and a molecular weight of 542.68 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]methoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]acetic acid
PubChem CID171653915
Molecular FormulaC29H42N4O6
Molecular Weight542.68 g/mol
Exact Mass542.31
IUPAC Name2-[2-[2-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]acetic acid
SMILESCCCCCNC1=c2/c(ccn2Cc2ccc(COCCOCCOCC(=O)O)cc2OC)=C\CC/C(N)=N\1
InChIInChI=1S/C29H42N4O6/c1-3-4-5-12-31-29-28-23(7-6-8-26(30)32-29)11-13-33(28)19-24-10-9-22(18-25(24)36-2)20-38-16-14-37-15-17-39-21-27(34)35/h7,9-11,13,18,31H,3-6,8,12,14-17,19-21H2,1-2H3,(H2,30,32)(H,34,35)/b23-7-,29-28+
InChIKeyNNQKWAPFIJVBTE-SPEPBESJSA-N
XLogP1.96
TPSA129.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]acetic acid with MolForge

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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]methoxy]ethoxy]ethoxy]acetic acid?
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]methoxy]ethoxy]ethoxy]acetic acid (CID 171653915) is 2-[2-[2-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]acetic acid.
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]methoxy]ethoxy]ethoxy]acetic acid?
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]methoxy]ethoxy]ethoxy]acetic acid is CCCCCNC1=c2/c(ccn2Cc2ccc(COCCOCCOCC(=O)O)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]methoxy]ethoxy]ethoxy]acetic acid?
The InChIKey is NNQKWAPFIJVBTE-SPEPBESJSA-N. The full InChI is InChI=1S/C29H42N4O6/c1-3-4-5-12-31-29-28-23(7-6-8-26(30)32-29)11-13-33(28)19-24-10-9-22(18-25(24)36-2)20-38-16-14-37-15-17-39-21-27(34)35/h7,9-11,13,18,31H,3-6,8,12,14-17,19-21H2,1-2H3,(H2,30,32)(H,34,35)/b23-7-,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]methoxy]ethoxy]ethoxy]acetic acid?
2-[2-[2-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 542.68 g/mol, XLogP of 1.96, 18 rotatable bonds, 3 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]methoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 171653915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).