[(3R)-1-[2-(1H-indazol-5-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylpropanoate

C30H38N5O3+ — CID 59316282

IUPAC[(3R)-1-[2-(1H-indazol-5-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylpropanoate
SMILESCC(C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccc4[nH]ncc4c3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIInChI=1S/C30H37N5O3/c1-30(24-8-4-2-5-9-24,34-14-6-3-7-15-34)29(37)38-27-20-35(16-12-22(27)13-17-35)21-28(36)32-25-10-11-26-23(18-25)19-31-33-26/h2,4-5,8-11,18-19,22,27H,3,6-7,12-17,20-21H2,1H3,(H-,31,32,33,36)/p+1/t22?,27-,30?,35?/m0/s1
InChIKeyHCRYPNLAJSJPJI-NTSYFCEJSA-O
MW516.67 g/mol
LogP4.05
Rot. Bonds7

About [(3R)-1-[2-(1H-indazol-5-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylpropanoate

[(3R)-1-[2-(1H-indazol-5-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylpropanoate (PubChem CID 59316282) has the molecular formula C30H38N5O3+ and a molecular weight of 516.67 g/mol. Its IUPAC name is [(3R)-1-[2-(1H-indazol-5-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylpropanoate.

Molecular Properties

Compound Name[(3R)-1-[2-(1H-indazol-5-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylpropanoate
PubChem CID59316282
Molecular FormulaC30H38N5O3+
Molecular Weight516.67 g/mol
Exact Mass516.30
IUPAC Name[(3R)-1-[2-(1H-indazol-5-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylpropanoate
SMILESCC(C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccc4[nH]ncc4c3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIInChI=1S/C30H37N5O3/c1-30(24-8-4-2-5-9-24,34-14-6-3-7-15-34)29(37)38-27-20-35(16-12-22(27)13-17-35)21-28(36)32-25-10-11-26-23(18-25)19-31-33-26/h2,4-5,8-11,18-19,22,27H,3,6-7,12-17,20-21H2,1H3,(H-,31,32,33,36)/p+1/t22?,27-,30?,35?/m0/s1
InChIKeyHCRYPNLAJSJPJI-NTSYFCEJSA-O
XLogP4.05
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(1H-indazol-5-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylpropanoate?
The IUPAC name of [(3R)-1-[2-(1H-indazol-5-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylpropanoate (CID 59316282) is [(3R)-1-[2-(1H-indazol-5-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylpropanoate.
What is the SMILES notation for [(3R)-1-[2-(1H-indazol-5-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylpropanoate?
The canonical SMILES for [(3R)-1-[2-(1H-indazol-5-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylpropanoate is CC(C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccc4[nH]ncc4c3)CCC1CC2)(c1ccccc1)N1CCCCC1.
What is the InChIKey of [(3R)-1-[2-(1H-indazol-5-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylpropanoate?
The InChIKey is HCRYPNLAJSJPJI-NTSYFCEJSA-O. The full InChI is InChI=1S/C30H37N5O3/c1-30(24-8-4-2-5-9-24,34-14-6-3-7-15-34)29(37)38-27-20-35(16-12-22(27)13-17-35)21-28(36)32-25-10-11-26-23(18-25)19-31-33-26/h2,4-5,8-11,18-19,22,27H,3,6-7,12-17,20-21H2,1H3,(H-,31,32,33,36)/p+1/t22?,27-,30?,35?/m0/s1.
What are the key properties of [(3R)-1-[2-(1H-indazol-5-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylpropanoate?
[(3R)-1-[2-(1H-indazol-5-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylpropanoate has a molecular weight of 516.67 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(1H-indazol-5-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylpropanoate is sourced from PubChem (CID 59316282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).