(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C25H30N2O6S — CID 42899219

IUPAC(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCc1ccc(C)c(S(=O)(=O)N2Cc3ccccc3CC2C(=O)OC(C)C(=O)N2CCOCC2)c1
InChIInChI=1S/C25H30N2O6S/c1-17-8-9-18(2)23(14-17)34(30,31)27-16-21-7-5-4-6-20(21)15-22(27)25(29)33-19(3)24(28)26-10-12-32-13-11-26/h4-9,14,19,22H,10-13,15-16H2,1-3H3
InChIKeyYWPCNUAGQBNSER-UHFFFAOYSA-N
MW486.59 g/mol
LogP2.21
Rot. Bonds5

About (1-morpholin-4-yl-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 42899219) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is (1-morpholin-4-yl-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID42899219
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Name(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCc1ccc(C)c(S(=O)(=O)N2Cc3ccccc3CC2C(=O)OC(C)C(=O)N2CCOCC2)c1
InChIInChI=1S/C25H30N2O6S/c1-17-8-9-18(2)23(14-17)34(30,31)27-16-21-7-5-4-6-20(21)15-22(27)25(29)33-19(3)24(28)26-10-12-32-13-11-26/h4-9,14,19,22H,10-13,15-16H2,1-3H3
InChIKeyYWPCNUAGQBNSER-UHFFFAOYSA-N
XLogP2.21
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-morpholin-4-yl-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of (1-morpholin-4-yl-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 42899219) is (1-morpholin-4-yl-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for (1-morpholin-4-yl-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for (1-morpholin-4-yl-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is Cc1ccc(C)c(S(=O)(=O)N2Cc3ccccc3CC2C(=O)OC(C)C(=O)N2CCOCC2)c1.
What is the InChIKey of (1-morpholin-4-yl-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is YWPCNUAGQBNSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-17-8-9-18(2)23(14-17)34(30,31)27-16-21-7-5-4-6-20(21)15-22(27)25(29)33-19(3)24(28)26-10-12-32-13-11-26/h4-9,14,19,22H,10-13,15-16H2,1-3H3.
What are the key properties of (1-morpholin-4-yl-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 486.59 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-morpholin-4-yl-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 42899219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).