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

C26H38N4O4 — CID 171653908

IUPAC(2R)-3-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methoxy]propane-1,2-diol
SMILESCCCCCNC1=c2/c(ccn2Cc2ccc(COC[C@H](O)CO)cc2OC)=C\CC/C(N)=N\1
InChIInChI=1S/C26H38N4O4/c1-3-4-5-12-28-26-25-20(7-6-8-24(27)29-26)11-13-30(25)15-21-10-9-19(14-23(21)33-2)17-34-18-22(32)16-31/h7,9-11,13-14,22,28,31-32H,3-6,8,12,15-18H2,1-2H3,(H2,27,29)/b20-7-,26-25+/t22-/m1/s1
InChIKeyHQKLEIBYKMARLM-VNEKUAQMSA-N
MW470.61 g/mol
LogP1.19
Rot. Bonds13

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

(2R)-3-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methoxy]propane-1,2-diol (PubChem CID 171653908) has the molecular formula C26H38N4O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is (2R)-3-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methoxy]propane-1,2-diol
PubChem CID171653908
Molecular FormulaC26H38N4O4
Molecular Weight470.61 g/mol
Exact Mass470.29
IUPAC Name(2R)-3-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methoxy]propane-1,2-diol
SMILESCCCCCNC1=c2/c(ccn2Cc2ccc(COC[C@H](O)CO)cc2OC)=C\CC/C(N)=N\1
InChIInChI=1S/C26H38N4O4/c1-3-4-5-12-28-26-25-20(7-6-8-24(27)29-26)11-13-30(25)15-21-10-9-19(14-23(21)33-2)17-34-18-22(32)16-31/h7,9-11,13-14,22,28,31-32H,3-6,8,12,15-18H2,1-2H3,(H2,27,29)/b20-7-,26-25+/t22-/m1/s1
InChIKeyHQKLEIBYKMARLM-VNEKUAQMSA-N
XLogP1.19
TPSA114.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methoxy]propane-1,2-diol?
The IUPAC name of (2R)-3-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methoxy]propane-1,2-diol (CID 171653908) is (2R)-3-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methoxy]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methoxy]propane-1,2-diol?
The canonical SMILES for (2R)-3-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methoxy]propane-1,2-diol is CCCCCNC1=c2/c(ccn2Cc2ccc(COC[C@H](O)CO)cc2OC)=C\CC/C(N)=N\1.
What is the InChIKey of (2R)-3-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methoxy]propane-1,2-diol?
The InChIKey is HQKLEIBYKMARLM-VNEKUAQMSA-N. The full InChI is InChI=1S/C26H38N4O4/c1-3-4-5-12-28-26-25-20(7-6-8-24(27)29-26)11-13-30(25)15-21-10-9-19(14-23(21)33-2)17-34-18-22(32)16-31/h7,9-11,13-14,22,28,31-32H,3-6,8,12,15-18H2,1-2H3,(H2,27,29)/b20-7-,26-25+/t22-/m1/s1.
What are the key properties of (2R)-3-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methoxy]propane-1,2-diol?
(2R)-3-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methoxy]propane-1,2-diol has a molecular weight of 470.61 g/mol, XLogP of 1.19, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-[[(3aZ,7E,9E)-7-amino-9-(pentylamino)-5,6-dihydropyrrolo[2,3-c]azocin-1-yl]methyl]-3-methoxyphenyl]methoxy]propane-1,2-diol is sourced from PubChem (CID 171653908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).