N-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide

C23H27N3O6S — CID 155804451

IUPACN-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CC3(COC3)C2)cc1NC(=O)c1[nH]c(C)c2c1CCCCC2=O
InChIInChI=1S/C23H27N3O6S/c1-14-20-16(5-3-4-6-18(20)27)21(24-14)22(28)25-17-9-15(7-8-19(17)31-2)33(29,30)26-10-23(11-26)12-32-13-23/h7-9,24H,3-6,10-13H2,1-2H3,(H,25,28)
InChIKeyFQZLYYSRDPJOHB-UHFFFAOYSA-N
MW473.55 g/mol
LogP2.51
Rot. Bonds5

About N-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide

N-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide (PubChem CID 155804451) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is N-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide.

Molecular Properties

Compound NameN-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide
PubChem CID155804451
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC NameN-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CC3(COC3)C2)cc1NC(=O)c1[nH]c(C)c2c1CCCCC2=O
InChIInChI=1S/C23H27N3O6S/c1-14-20-16(5-3-4-6-18(20)27)21(24-14)22(28)25-17-9-15(7-8-19(17)31-2)33(29,30)26-10-23(11-26)12-32-13-23/h7-9,24H,3-6,10-13H2,1-2H3,(H,25,28)
InChIKeyFQZLYYSRDPJOHB-UHFFFAOYSA-N
XLogP2.51
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide?
The IUPAC name of N-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide (CID 155804451) is N-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide.
What is the SMILES notation for N-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide?
The canonical SMILES for N-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide is COc1ccc(S(=O)(=O)N2CC3(COC3)C2)cc1NC(=O)c1[nH]c(C)c2c1CCCCC2=O.
What is the InChIKey of N-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide?
The InChIKey is FQZLYYSRDPJOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-14-20-16(5-3-4-6-18(20)27)21(24-14)22(28)25-17-9-15(7-8-19(17)31-2)33(29,30)26-10-23(11-26)12-32-13-23/h7-9,24H,3-6,10-13H2,1-2H3,(H,25,28).
What are the key properties of N-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide?
N-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide is sourced from PubChem (CID 155804451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).