methyl (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinoline-2-carboxylate

C27H26N2O4S — CID 122375017

IUPACmethyl (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinoline-2-carboxylate
SMILESCOC(=O)C1=CN(S(=O)(=O)c2ccc(C)cc2)N2CCc3ccccc3[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C27H26N2O4S/c1-19-12-14-22(15-13-19)34(31,32)29-18-24(27(30)33-2)25(21-9-4-3-5-10-21)26-23-11-7-6-8-20(23)16-17-28(26)29/h3-15,18,25-26H,16-17H2,1-2H3/t25-,26+/m1/s1
InChIKeyUDMNEKVOHMEPQC-FTJBHMTQSA-N
MW474.58 g/mol
LogP4.35
Rot. Bonds4

About methyl (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinoline-2-carboxylate

methyl (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinoline-2-carboxylate (PubChem CID 122375017) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is methyl (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinoline-2-carboxylate
PubChem CID122375017
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Namemethyl (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinoline-2-carboxylate
SMILESCOC(=O)C1=CN(S(=O)(=O)c2ccc(C)cc2)N2CCc3ccccc3[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C27H26N2O4S/c1-19-12-14-22(15-13-19)34(31,32)29-18-24(27(30)33-2)25(21-9-4-3-5-10-21)26-23-11-7-6-8-20(23)16-17-28(26)29/h3-15,18,25-26H,16-17H2,1-2H3/t25-,26+/m1/s1
InChIKeyUDMNEKVOHMEPQC-FTJBHMTQSA-N
XLogP4.35
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-2,6,7,11b-tetrahydro-1H-pyridazino[6,1-a]isoquinolin-3-one
CID 91826608
methyl (4E)-3-ethyl-6-phenyl-2,6-dihydro-1H-3-benzazocine-5-carboxylate
CID 102513675
methyl 2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazepine-1-carboxylate
CID 10738101
dimethyl (5R)-4-(4-methylphenyl)sulfonyl-5-phenyl-5H-1,4-benzothiazepine-2,3-dicarboxylate
CID 42644994
N-[(4-methylphenyl)methyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92700454
[11-chloro-14-(4-methylphenyl)sulfonyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepin-8-yl]-phenylmethanone
CID 132582644
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
N-[(4-ethylphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012658
(2S)-N-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 55929659
methyl 1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 24895523
(2R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 124726712
methyl (2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 58361055

Frequently Asked Questions

What is the IUPAC name of methyl (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinoline-2-carboxylate?
The IUPAC name of methyl (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinoline-2-carboxylate (CID 122375017) is methyl (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinoline-2-carboxylate.
What is the SMILES notation for methyl (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinoline-2-carboxylate?
The canonical SMILES for methyl (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinoline-2-carboxylate is COC(=O)C1=CN(S(=O)(=O)c2ccc(C)cc2)N2CCc3ccccc3[C@H]2[C@@H]1c1ccccc1.
What is the InChIKey of methyl (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinoline-2-carboxylate?
The InChIKey is UDMNEKVOHMEPQC-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-19-12-14-22(15-13-19)34(31,32)29-18-24(27(30)33-2)25(21-9-4-3-5-10-21)26-23-11-7-6-8-20(23)16-17-28(26)29/h3-15,18,25-26H,16-17H2,1-2H3/t25-,26+/m1/s1.
What are the key properties of methyl (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinoline-2-carboxylate?
methyl (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinoline-2-carboxylate has a molecular weight of 474.58 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinoline-2-carboxylate is sourced from PubChem (CID 122375017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).