(3aZ,7E,9E)-1-[[4-[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-9-N-pentyl-5,6-dihydropyrrolo[2,3-c]azocine-7,9-diamine

C31H49N5O2 — CID 171653896

IUPAC(3aZ,7E,9E)-1-[[4-[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-9-N-pentyl-5,6-dihydropyrrolo[2,3-c]azocine-7,9-diamine
SMILESCCCCCNC1=c2/c(ccn2Cc2ccc(C(C)(C)COCC(C)(C)CN)cc2OC)=C\CC/C(N)=N\1
InChIInChI=1S/C31H49N5O2/c1-7-8-9-16-34-29-28-23(11-10-12-27(33)35-29)15-17-36(28)19-24-13-14-25(18-26(24)37-6)31(4,5)22-38-21-30(2,3)20-32/h11,13-15,17-18,34H,7-10,12,16,19-22,32H2,1-6H3,(H2,33,35)/b23-11-,29-28+
InChIKeyXFSKIXOPSGCTIF-AQPBFWMGSA-N
MW523.77 g/mol
LogP3.60
Rot. Bonds14

About (3aZ,7E,9E)-1-[[4-[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-9-N-pentyl-5,6-dihydropyrrolo[2,3-c]azocine-7,9-diamine

(3aZ,7E,9E)-1-[[4-[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-9-N-pentyl-5,6-dihydropyrrolo[2,3-c]azocine-7,9-diamine (PubChem CID 171653896) has the molecular formula C31H49N5O2 and a molecular weight of 523.77 g/mol. Its IUPAC name is (3aZ,7E,9E)-1-[[4-[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-9-N-pentyl-5,6-dihydropyrrolo[2,3-c]azocine-7,9-diamine.

Molecular Properties

Compound Name(3aZ,7E,9E)-1-[[4-[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-9-N-pentyl-5,6-dihydropyrrolo[2,3-c]azocine-7,9-diamine
PubChem CID171653896
Molecular FormulaC31H49N5O2
Molecular Weight523.77 g/mol
Exact Mass523.39
IUPAC Name(3aZ,7E,9E)-1-[[4-[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-9-N-pentyl-5,6-dihydropyrrolo[2,3-c]azocine-7,9-diamine
SMILESCCCCCNC1=c2/c(ccn2Cc2ccc(C(C)(C)COCC(C)(C)CN)cc2OC)=C\CC/C(N)=N\1
InChIInChI=1S/C31H49N5O2/c1-7-8-9-16-34-29-28-23(11-10-12-27(33)35-29)15-17-36(28)19-24-13-14-25(18-26(24)37-6)31(4,5)22-38-21-30(2,3)20-32/h11,13-15,17-18,34H,7-10,12,16,19-22,32H2,1-6H3,(H2,33,35)/b23-11-,29-28+
InChIKeyXFSKIXOPSGCTIF-AQPBFWMGSA-N
XLogP3.60
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.77
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aZ,7E,9E)-1-[[4-[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-9-N-pentyl-5,6-dihydropyrrolo[2,3-c]azocine-7,9-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aZ,7E,9E)-1-[[4-[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-9-N-pentyl-5,6-dihydropyrrolo[2,3-c]azocine-7,9-diamine?
The IUPAC name of (3aZ,7E,9E)-1-[[4-[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-9-N-pentyl-5,6-dihydropyrrolo[2,3-c]azocine-7,9-diamine (CID 171653896) is (3aZ,7E,9E)-1-[[4-[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-9-N-pentyl-5,6-dihydropyrrolo[2,3-c]azocine-7,9-diamine.
What is the SMILES notation for (3aZ,7E,9E)-1-[[4-[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-9-N-pentyl-5,6-dihydropyrrolo[2,3-c]azocine-7,9-diamine?
The canonical SMILES for (3aZ,7E,9E)-1-[[4-[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-9-N-pentyl-5,6-dihydropyrrolo[2,3-c]azocine-7,9-diamine is CCCCCNC1=c2/c(ccn2Cc2ccc(C(C)(C)COCC(C)(C)CN)cc2OC)=C\CC/C(N)=N\1.
What is the InChIKey of (3aZ,7E,9E)-1-[[4-[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-9-N-pentyl-5,6-dihydropyrrolo[2,3-c]azocine-7,9-diamine?
The InChIKey is XFSKIXOPSGCTIF-AQPBFWMGSA-N. The full InChI is InChI=1S/C31H49N5O2/c1-7-8-9-16-34-29-28-23(11-10-12-27(33)35-29)15-17-36(28)19-24-13-14-25(18-26(24)37-6)31(4,5)22-38-21-30(2,3)20-32/h11,13-15,17-18,34H,7-10,12,16,19-22,32H2,1-6H3,(H2,33,35)/b23-11-,29-28+.
What are the key properties of (3aZ,7E,9E)-1-[[4-[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-9-N-pentyl-5,6-dihydropyrrolo[2,3-c]azocine-7,9-diamine?
(3aZ,7E,9E)-1-[[4-[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-9-N-pentyl-5,6-dihydropyrrolo[2,3-c]azocine-7,9-diamine has a molecular weight of 523.77 g/mol, XLogP of 3.60, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aZ,7E,9E)-1-[[4-[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-9-N-pentyl-5,6-dihydropyrrolo[2,3-c]azocine-7,9-diamine is sourced from PubChem (CID 171653896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).