8-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C32H36N4O5S — CID 46897000

IUPAC8-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1cc(C)c(S(=O)(=O)N2CCc3ccc(C(=O)N4CCC5(CC4)C(=O)NCN5c4ccccc4)cc3C2)c(C)c1
InChIInChI=1S/C32H36N4O5S/c1-22-17-28(41-3)18-23(2)29(22)42(39,40)35-14-11-24-9-10-25(19-26(24)20-35)30(37)34-15-12-32(13-16-34)31(38)33-21-36(32)27-7-5-4-6-8-27/h4-10,17-19H,11-16,20-21H2,1-3H3,(H,33,38)
InChIKeyBMRTTZBNYMCQGR-UHFFFAOYSA-N
MW588.73 g/mol
LogP3.63
Rot. Bonds5

About 8-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 46897000) has the molecular formula C32H36N4O5S and a molecular weight of 588.73 g/mol. Its IUPAC name is 8-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID46897000
Molecular FormulaC32H36N4O5S
Molecular Weight588.73 g/mol
Exact Mass588.24
IUPAC Name8-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1cc(C)c(S(=O)(=O)N2CCc3ccc(C(=O)N4CCC5(CC4)C(=O)NCN5c4ccccc4)cc3C2)c(C)c1
InChIInChI=1S/C32H36N4O5S/c1-22-17-28(41-3)18-23(2)29(22)42(39,40)35-14-11-24-9-10-25(19-26(24)20-35)30(37)34-15-12-32(13-16-34)31(38)33-21-36(32)27-7-5-4-6-8-27/h4-10,17-19H,11-16,20-21H2,1-3H3,(H,33,38)
InChIKeyBMRTTZBNYMCQGR-UHFFFAOYSA-N
XLogP3.63
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.73
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 46897000) is 8-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is COc1cc(C)c(S(=O)(=O)N2CCc3ccc(C(=O)N4CCC5(CC4)C(=O)NCN5c4ccccc4)cc3C2)c(C)c1.
What is the InChIKey of 8-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is BMRTTZBNYMCQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5S/c1-22-17-28(41-3)18-23(2)29(22)42(39,40)35-14-11-24-9-10-25(19-26(24)20-35)30(37)34-15-12-32(13-16-34)31(38)33-21-36(32)27-7-5-4-6-8-27/h4-10,17-19H,11-16,20-21H2,1-3H3,(H,33,38).
What are the key properties of 8-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 588.73 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 46897000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).