[(4aS,8aS)-1-methyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

C20H28N4O3S — CID 135095384

IUPAC[(4aS,8aS)-1-methyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCc1ccc(-n2cccn2)cc1S(=O)(=O)N1CC[C@@]2(CO)CCCN(C)[C@@H]2C1
InChIInChI=1S/C20H28N4O3S/c1-16-5-6-17(24-11-4-9-21-24)13-18(16)28(26,27)23-12-8-20(15-25)7-3-10-22(2)19(20)14-23/h4-6,9,11,13,19,25H,3,7-8,10,12,14-15H2,1-2H3/t19-,20-/m1/s1
InChIKeyMTSLPLWLARIQJO-WOJBJXKFSA-N
MW404.54 g/mol
LogP1.65
Rot. Bonds4

About [(4aS,8aS)-1-methyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

[(4aS,8aS)-1-methyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (PubChem CID 135095384) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is [(4aS,8aS)-1-methyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.

Molecular Properties

Compound Name[(4aS,8aS)-1-methyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
PubChem CID135095384
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name[(4aS,8aS)-1-methyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCc1ccc(-n2cccn2)cc1S(=O)(=O)N1CC[C@@]2(CO)CCCN(C)[C@@H]2C1
InChIInChI=1S/C20H28N4O3S/c1-16-5-6-17(24-11-4-9-21-24)13-18(16)28(26,27)23-12-8-20(15-25)7-3-10-22(2)19(20)14-23/h4-6,9,11,13,19,25H,3,7-8,10,12,14-15H2,1-2H3/t19-,20-/m1/s1
InChIKeyMTSLPLWLARIQJO-WOJBJXKFSA-N
XLogP1.65
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aS,8aS)-1-methyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-1-methyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The IUPAC name of [(4aS,8aS)-1-methyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (CID 135095384) is [(4aS,8aS)-1-methyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.
What is the SMILES notation for [(4aS,8aS)-1-methyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The canonical SMILES for [(4aS,8aS)-1-methyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is Cc1ccc(-n2cccn2)cc1S(=O)(=O)N1CC[C@@]2(CO)CCCN(C)[C@@H]2C1.
What is the InChIKey of [(4aS,8aS)-1-methyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The InChIKey is MTSLPLWLARIQJO-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-16-5-6-17(24-11-4-9-21-24)13-18(16)28(26,27)23-12-8-20(15-25)7-3-10-22(2)19(20)14-23/h4-6,9,11,13,19,25H,3,7-8,10,12,14-15H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of [(4aS,8aS)-1-methyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
[(4aS,8aS)-1-methyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol has a molecular weight of 404.54 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-1-methyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is sourced from PubChem (CID 135095384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).