4-[[(8aR,12aS,13aS)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]aniline

C22H27N3O2S — CID 14307746

IUPAC4-[[(8aR,12aS,13aS)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]aniline
SMILESNc1ccc(S(=O)(=O)N2CCC[C@@H]3CN4CCc5ccccc5[C@@H]4C[C@@H]32)cc1
InChIInChI=1S/C22H27N3O2S/c23-18-7-9-19(10-8-18)28(26,27)25-12-3-5-17-15-24-13-11-16-4-1-2-6-20(16)22(24)14-21(17)25/h1-2,4,6-10,17,21-22H,3,5,11-15,23H2/t17-,21+,22+/m1/s1
InChIKeyFMNMOQZEMJROGO-WTNAPCKOSA-N
MW397.54 g/mol
LogP3.04
Rot. Bonds2

About 4-[[(8aR,12aS,13aS)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]aniline

4-[[(8aR,12aS,13aS)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]aniline (PubChem CID 14307746) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 4-[[(8aR,12aS,13aS)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]aniline.

Molecular Properties

Compound Name4-[[(8aR,12aS,13aS)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]aniline
PubChem CID14307746
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name4-[[(8aR,12aS,13aS)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]aniline
SMILESNc1ccc(S(=O)(=O)N2CCC[C@@H]3CN4CCc5ccccc5[C@@H]4C[C@@H]32)cc1
InChIInChI=1S/C22H27N3O2S/c23-18-7-9-19(10-8-18)28(26,27)25-12-3-5-17-15-24-13-11-16-4-1-2-6-20(16)22(24)14-21(17)25/h1-2,4,6-10,17,21-22H,3,5,11-15,23H2/t17-,21+,22+/m1/s1
InChIKeyFMNMOQZEMJROGO-WTNAPCKOSA-N
XLogP3.04
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(8aR,12aS,13aS)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(8aR,12aS,13aS)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]aniline?
The IUPAC name of 4-[[(8aR,12aS,13aS)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]aniline (CID 14307746) is 4-[[(8aR,12aS,13aS)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]aniline.
What is the SMILES notation for 4-[[(8aR,12aS,13aS)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]aniline?
The canonical SMILES for 4-[[(8aR,12aS,13aS)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]aniline is Nc1ccc(S(=O)(=O)N2CCC[C@@H]3CN4CCc5ccccc5[C@@H]4C[C@@H]32)cc1.
What is the InChIKey of 4-[[(8aR,12aS,13aS)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]aniline?
The InChIKey is FMNMOQZEMJROGO-WTNAPCKOSA-N. The full InChI is InChI=1S/C22H27N3O2S/c23-18-7-9-19(10-8-18)28(26,27)25-12-3-5-17-15-24-13-11-16-4-1-2-6-20(16)22(24)14-21(17)25/h1-2,4,6-10,17,21-22H,3,5,11-15,23H2/t17-,21+,22+/m1/s1.
What are the key properties of 4-[[(8aR,12aS,13aS)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]aniline?
4-[[(8aR,12aS,13aS)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]aniline has a molecular weight of 397.54 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(8aR,12aS,13aS)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]aniline is sourced from PubChem (CID 14307746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).