1-hydroxynaphthalene-2-sulfonate;[(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate

C37H42N4O7S — CID 44511798

IUPAC1-hydroxynaphthalene-2-sulfonate;[(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2)Nc1cnccn1.O=S(=O)([O-])c1ccc2ccccc2c1O
InChIInChI=1S/C27H34N4O3.C10H8O4S/c32-25(30-24-18-28-14-15-29-24)20-31-16-10-21(11-17-31)23(19-31)34-26(33)27(12-6-1-2-7-13-27)22-8-4-3-5-9-22;11-10-8-4-2-1-3-7(8)5-6-9(10)15(12,13)14/h3-5,8-9,14-15,18,21,23H,1-2,6-7,10-13,16-17,19-20H2;1-6,11H,(H,12,13,14)/t21?,23-,31?;/m0./s1
InChIKeyWNWHLDBUZWJLIV-JYJMLYEESA-N
MW686.83 g/mol
LogP5.31
Rot. Bonds7

About 1-hydroxynaphthalene-2-sulfonate;[(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate

1-hydroxynaphthalene-2-sulfonate;[(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate (PubChem CID 44511798) has the molecular formula C37H42N4O7S and a molecular weight of 686.83 g/mol. Its IUPAC name is 1-hydroxynaphthalene-2-sulfonate;[(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate.

Molecular Properties

Compound Name1-hydroxynaphthalene-2-sulfonate;[(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
PubChem CID44511798
Molecular FormulaC37H42N4O7S
Molecular Weight686.83 g/mol
Exact Mass686.28
IUPAC Name1-hydroxynaphthalene-2-sulfonate;[(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2)Nc1cnccn1.O=S(=O)([O-])c1ccc2ccccc2c1O
InChIInChI=1S/C27H34N4O3.C10H8O4S/c32-25(30-24-18-28-14-15-29-24)20-31-16-10-21(11-17-31)23(19-31)34-26(33)27(12-6-1-2-7-13-27)22-8-4-3-5-9-22;11-10-8-4-2-1-3-7(8)5-6-9(10)15(12,13)14/h3-5,8-9,14-15,18,21,23H,1-2,6-7,10-13,16-17,19-20H2;1-6,11H,(H,12,13,14)/t21?,23-,31?;/m0./s1
InChIKeyWNWHLDBUZWJLIV-JYJMLYEESA-N
XLogP5.31
TPSA158.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.83
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-hydroxynaphthalene-2-sulfonate;[(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-hydroxynaphthalene-2-sulfonate;[(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The IUPAC name of 1-hydroxynaphthalene-2-sulfonate;[(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate (CID 44511798) is 1-hydroxynaphthalene-2-sulfonate;[(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate.
What is the SMILES notation for 1-hydroxynaphthalene-2-sulfonate;[(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The canonical SMILES for 1-hydroxynaphthalene-2-sulfonate;[(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2)Nc1cnccn1.O=S(=O)([O-])c1ccc2ccccc2c1O.
What is the InChIKey of 1-hydroxynaphthalene-2-sulfonate;[(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The InChIKey is WNWHLDBUZWJLIV-JYJMLYEESA-N. The full InChI is InChI=1S/C27H34N4O3.C10H8O4S/c32-25(30-24-18-28-14-15-29-24)20-31-16-10-21(11-17-31)23(19-31)34-26(33)27(12-6-1-2-7-13-27)22-8-4-3-5-9-22;11-10-8-4-2-1-3-7(8)5-6-9(10)15(12,13)14/h3-5,8-9,14-15,18,21,23H,1-2,6-7,10-13,16-17,19-20H2;1-6,11H,(H,12,13,14)/t21?,23-,31?;/m0./s1.
What are the key properties of 1-hydroxynaphthalene-2-sulfonate;[(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
1-hydroxynaphthalene-2-sulfonate;[(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate has a molecular weight of 686.83 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxynaphthalene-2-sulfonate;[(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate is sourced from PubChem (CID 44511798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).