[(1R)-1-[3-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-(methylamino)-2-oxoethyl] methanesulfonate

C28H30N4O5S — CID 87281280

IUPAC[(1R)-1-[3-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-(methylamino)-2-oxoethyl] methanesulfonate
SMILESCNC(=O)[C@@H](OS(C)(=O)=O)n1c(=O)n(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccccc21
InChIInChI=1S/C28H30N4O5S/c1-29-26(33)27(37-38(2,35)36)32-23-12-4-3-11-22(23)31(28(32)34)20-13-15-30(16-14-20)24-17-19-9-5-7-18-8-6-10-21(24)25(18)19/h3-12,20,24,27H,13-17H2,1-2H3,(H,29,33)/t24?,27-/m1/s1
InChIKeyIXMPHIWPCLZMCQ-LFHRXCRSSA-N
MW534.64 g/mol
LogP3.11
Rot. Bonds6

About [(1R)-1-[3-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-(methylamino)-2-oxoethyl] methanesulfonate

[(1R)-1-[3-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-(methylamino)-2-oxoethyl] methanesulfonate (PubChem CID 87281280) has the molecular formula C28H30N4O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is [(1R)-1-[3-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-(methylamino)-2-oxoethyl] methanesulfonate.

Molecular Properties

Compound Name[(1R)-1-[3-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-(methylamino)-2-oxoethyl] methanesulfonate
PubChem CID87281280
Molecular FormulaC28H30N4O5S
Molecular Weight534.64 g/mol
Exact Mass534.19
IUPAC Name[(1R)-1-[3-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-(methylamino)-2-oxoethyl] methanesulfonate
SMILESCNC(=O)[C@@H](OS(C)(=O)=O)n1c(=O)n(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccccc21
InChIInChI=1S/C28H30N4O5S/c1-29-26(33)27(37-38(2,35)36)32-23-12-4-3-11-22(23)31(28(32)34)20-13-15-30(16-14-20)24-17-19-9-5-7-18-8-6-10-21(24)25(18)19/h3-12,20,24,27H,13-17H2,1-2H3,(H,29,33)/t24?,27-/m1/s1
InChIKeyIXMPHIWPCLZMCQ-LFHRXCRSSA-N
XLogP3.11
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-(methylamino)-2-oxoethyl] methanesulfonate?
The IUPAC name of [(1R)-1-[3-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-(methylamino)-2-oxoethyl] methanesulfonate (CID 87281280) is [(1R)-1-[3-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-(methylamino)-2-oxoethyl] methanesulfonate.
What is the SMILES notation for [(1R)-1-[3-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-(methylamino)-2-oxoethyl] methanesulfonate?
The canonical SMILES for [(1R)-1-[3-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-(methylamino)-2-oxoethyl] methanesulfonate is CNC(=O)[C@@H](OS(C)(=O)=O)n1c(=O)n(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccccc21.
What is the InChIKey of [(1R)-1-[3-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-(methylamino)-2-oxoethyl] methanesulfonate?
The InChIKey is IXMPHIWPCLZMCQ-LFHRXCRSSA-N. The full InChI is InChI=1S/C28H30N4O5S/c1-29-26(33)27(37-38(2,35)36)32-23-12-4-3-11-22(23)31(28(32)34)20-13-15-30(16-14-20)24-17-19-9-5-7-18-8-6-10-21(24)25(18)19/h3-12,20,24,27H,13-17H2,1-2H3,(H,29,33)/t24?,27-/m1/s1.
What are the key properties of [(1R)-1-[3-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-(methylamino)-2-oxoethyl] methanesulfonate?
[(1R)-1-[3-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-(methylamino)-2-oxoethyl] methanesulfonate has a molecular weight of 534.64 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[3-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-(methylamino)-2-oxoethyl] methanesulfonate is sourced from PubChem (CID 87281280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).