[(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate

C29H41N2O2+ — CID 72545530

IUPAC[(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate
SMILESCc1ccc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)cn1
InChIInChI=1S/C29H41N2O2/c1-23-12-13-24(21-30-23)9-8-18-31-19-14-25(15-20-31)27(22-31)33-28(32)29(26-10-4-5-11-26)16-6-2-3-7-17-29/h4-5,10,12-13,21,25,27H,2-3,6-9,11,14-20,22H2,1H3/q+1/t25?,27-,31?/m0/s1
InChIKeyPAEJPLSEKUTQNC-XCCMJPSHSA-N
MW449.66 g/mol
LogP5.70
Rot. Bonds7

About [(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate

[(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate (PubChem CID 72545530) has the molecular formula C29H41N2O2+ and a molecular weight of 449.66 g/mol. Its IUPAC name is [(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate.

Molecular Properties

Compound Name[(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate
PubChem CID72545530
Molecular FormulaC29H41N2O2+
Molecular Weight449.66 g/mol
Exact Mass449.32
IUPAC Name[(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate
SMILESCc1ccc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)cn1
InChIInChI=1S/C29H41N2O2/c1-23-12-13-24(21-30-23)9-8-18-31-19-14-25(15-20-31)27(22-31)33-28(32)29(26-10-4-5-11-26)16-6-2-3-7-17-29/h4-5,10,12-13,21,25,27H,2-3,6-9,11,14-20,22H2,1H3/q+1/t25?,27-,31?/m0/s1
InChIKeyPAEJPLSEKUTQNC-XCCMJPSHSA-N
XLogP5.70
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.66
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate?
The IUPAC name of [(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate (CID 72545530) is [(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate.
What is the SMILES notation for [(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate?
The canonical SMILES for [(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate is Cc1ccc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)cn1.
What is the InChIKey of [(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate?
The InChIKey is PAEJPLSEKUTQNC-XCCMJPSHSA-N. The full InChI is InChI=1S/C29H41N2O2/c1-23-12-13-24(21-30-23)9-8-18-31-19-14-25(15-20-31)27(22-31)33-28(32)29(26-10-4-5-11-26)16-6-2-3-7-17-29/h4-5,10,12-13,21,25,27H,2-3,6-9,11,14-20,22H2,1H3/q+1/t25?,27-,31?/m0/s1.
What are the key properties of [(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate?
[(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate has a molecular weight of 449.66 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate is sourced from PubChem (CID 72545530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).