methyl 6-[[7-[(6-acetyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate

C26H34N6O3+2 — CID 121300731

IUPACmethyl 6-[[7-[(6-acetyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C[N+]23CCN4CC[N+]5(Cc6cccc(C(C)=O)n6)CCN(CC2)C3C45)n1
InChIInChI=1S/C26H34N6O3/c1-19(33)22-7-3-5-20(27-22)17-31-13-9-29-11-15-32(16-12-30(10-14-31)25(32)24(29)31)18-21-6-4-8-23(28-21)26(34)35-2/h3-8,24-25H,9-18H2,1-2H3/q+2
InChIKeyPZOJKZBVDGAENA-UHFFFAOYSA-N
MW478.60 g/mol
LogP1.11
Rot. Bonds6

About methyl 6-[[7-[(6-acetyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate

methyl 6-[[7-[(6-acetyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 121300731) has the molecular formula C26H34N6O3+2 and a molecular weight of 478.60 g/mol. Its IUPAC name is methyl 6-[[7-[(6-acetyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[7-[(6-acetyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate
PubChem CID121300731
Molecular FormulaC26H34N6O3+2
Molecular Weight478.60 g/mol
Exact Mass478.27
IUPAC Namemethyl 6-[[7-[(6-acetyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C[N+]23CCN4CC[N+]5(Cc6cccc(C(C)=O)n6)CCN(CC2)C3C45)n1
InChIInChI=1S/C26H34N6O3/c1-19(33)22-7-3-5-20(27-22)17-31-13-9-29-11-15-32(16-12-30(10-14-31)25(32)24(29)31)18-21-6-4-8-23(28-21)26(34)35-2/h3-8,24-25H,9-18H2,1-2H3/q+2
InChIKeyPZOJKZBVDGAENA-UHFFFAOYSA-N
XLogP1.11
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl 6-[[7-[(6-acetyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[7-[(6-acetyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[7-[(6-acetyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate (CID 121300731) is methyl 6-[[7-[(6-acetyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[7-[(6-acetyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[7-[(6-acetyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(C[N+]23CCN4CC[N+]5(Cc6cccc(C(C)=O)n6)CCN(CC2)C3C45)n1.
What is the InChIKey of methyl 6-[[7-[(6-acetyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate?
The InChIKey is PZOJKZBVDGAENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3/c1-19(33)22-7-3-5-20(27-22)17-31-13-9-29-11-15-32(16-12-30(10-14-31)25(32)24(29)31)18-21-6-4-8-23(28-21)26(34)35-2/h3-8,24-25H,9-18H2,1-2H3/q+2.
What are the key properties of methyl 6-[[7-[(6-acetyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate?
methyl 6-[[7-[(6-acetyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate has a molecular weight of 478.60 g/mol, XLogP of 1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[7-[(6-acetyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 121300731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).