2-[[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]methoxy]-N,N-dipropylacetamide

C32H49N5O3 — CID 171653892

IUPAC2-[[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]methoxy]-N,N-dipropylacetamide
SMILESCCCCCNC1=c2/c(ccn2Cc2ccc(COCC(=O)N(CCC)CCC)cc2OC)=C\CCC/C(N)=N\1
InChIInChI=1S/C32H49N5O3/c1-5-8-11-17-34-32-31-26(12-9-10-13-29(33)35-32)16-20-37(31)22-27-15-14-25(21-28(27)39-4)23-40-24-30(38)36(18-6-2)19-7-3/h12,14-16,20-21,34H,5-11,13,17-19,22-24H2,1-4H3,(H2,33,35)/b26-12-,32-31+
InChIKeyMGVWERGTZCZBMJ-YTTDMOBRSA-N
MW551.78 g/mol
LogP3.88
Rot. Bonds16

About 2-[[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]methoxy]-N,N-dipropylacetamide

2-[[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]methoxy]-N,N-dipropylacetamide (PubChem CID 171653892) has the molecular formula C32H49N5O3 and a molecular weight of 551.78 g/mol. Its IUPAC name is 2-[[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]methoxy]-N,N-dipropylacetamide.

Molecular Properties

Compound Name2-[[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]methoxy]-N,N-dipropylacetamide
PubChem CID171653892
Molecular FormulaC32H49N5O3
Molecular Weight551.78 g/mol
Exact Mass551.38
IUPAC Name2-[[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]methoxy]-N,N-dipropylacetamide
SMILESCCCCCNC1=c2/c(ccn2Cc2ccc(COCC(=O)N(CCC)CCC)cc2OC)=C\CCC/C(N)=N\1
InChIInChI=1S/C32H49N5O3/c1-5-8-11-17-34-32-31-26(12-9-10-13-29(33)35-32)16-20-37(31)22-27-15-14-25(21-28(27)39-4)23-40-24-30(38)36(18-6-2)19-7-3/h12,14-16,20-21,34H,5-11,13,17-19,22-24H2,1-4H3,(H2,33,35)/b26-12-,32-31+
InChIKeyMGVWERGTZCZBMJ-YTTDMOBRSA-N
XLogP3.88
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.78
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]methoxy]-N,N-dipropylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]methoxy]-N,N-dipropylacetamide?
The IUPAC name of 2-[[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]methoxy]-N,N-dipropylacetamide (CID 171653892) is 2-[[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]methoxy]-N,N-dipropylacetamide.
What is the SMILES notation for 2-[[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]methoxy]-N,N-dipropylacetamide?
The canonical SMILES for 2-[[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]methoxy]-N,N-dipropylacetamide is CCCCCNC1=c2/c(ccn2Cc2ccc(COCC(=O)N(CCC)CCC)cc2OC)=C\CCC/C(N)=N\1.
What is the InChIKey of 2-[[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]methoxy]-N,N-dipropylacetamide?
The InChIKey is MGVWERGTZCZBMJ-YTTDMOBRSA-N. The full InChI is InChI=1S/C32H49N5O3/c1-5-8-11-17-34-32-31-26(12-9-10-13-29(33)35-32)16-20-37(31)22-27-15-14-25(21-28(27)39-4)23-40-24-30(38)36(18-6-2)19-7-3/h12,14-16,20-21,34H,5-11,13,17-19,22-24H2,1-4H3,(H2,33,35)/b26-12-,32-31+.
What are the key properties of 2-[[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]methoxy]-N,N-dipropylacetamide?
2-[[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]methoxy]-N,N-dipropylacetamide has a molecular weight of 551.78 g/mol, XLogP of 3.88, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(3aZ,8E,10E)-8-amino-10-(pentylamino)-6,7-dihydro-5H-pyrrolo[2,3-c]azonin-1-yl]methyl]-3-methoxyphenyl]methoxy]-N,N-dipropylacetamide is sourced from PubChem (CID 171653892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).