5,7-dichloro-2-formyl-N-[1-(3-methylsulfonylphenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide

C21H22Cl2N2O4S — CID 177314841

IUPAC5,7-dichloro-2-formyl-N-[1-(3-methylsulfonylphenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCC(Cc1cccc(S(C)(=O)=O)c1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C=O)C2
InChIInChI=1S/C21H22Cl2N2O4S/c1-13(8-14-4-3-5-16(9-14)30(2,28)29)24-21(27)19-18(22)10-15-11-25(12-26)7-6-17(15)20(19)23/h3-5,9-10,12-13H,6-8,11H2,1-2H3,(H,24,27)
InChIKeyFOSLGMWYPCDHPQ-UHFFFAOYSA-N
MW469.39 g/mol
LogP3.27
Rot. Bonds6

About 5,7-dichloro-2-formyl-N-[1-(3-methylsulfonylphenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide

5,7-dichloro-2-formyl-N-[1-(3-methylsulfonylphenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 177314841) has the molecular formula C21H22Cl2N2O4S and a molecular weight of 469.39 g/mol. Its IUPAC name is 5,7-dichloro-2-formyl-N-[1-(3-methylsulfonylphenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name5,7-dichloro-2-formyl-N-[1-(3-methylsulfonylphenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID177314841
Molecular FormulaC21H22Cl2N2O4S
Molecular Weight469.39 g/mol
Exact Mass468.07
IUPAC Name5,7-dichloro-2-formyl-N-[1-(3-methylsulfonylphenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCC(Cc1cccc(S(C)(=O)=O)c1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C=O)C2
InChIInChI=1S/C21H22Cl2N2O4S/c1-13(8-14-4-3-5-16(9-14)30(2,28)29)24-21(27)19-18(22)10-15-11-25(12-26)7-6-17(15)20(19)23/h3-5,9-10,12-13H,6-8,11H2,1-2H3,(H,24,27)
InChIKeyFOSLGMWYPCDHPQ-UHFFFAOYSA-N
XLogP3.27
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 140637933
(2S)-2-[[5,7-dichloro-2-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 11965751
(2S)-2-[[5,7-dichloro-2-(1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 59640664
(2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 42597651
2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 73155654
benzyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
CID 44514948
benzyl 2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoate;hydrochloride
CID 75038705
4-[2-bis(3-hydroxyphenyl)phosphorylethyl]-2,6-dichloro-N-[1-(3-methylsulfonylphenyl)propan-2-yl]benzamide
CID 137391254
(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-4-(3-methylsulfonylphenyl)butanoic acid
CID 129153430
2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(3-methylsulfonylphenyl)propanoic acid
CID 163683622
2-[[7-chloro-2-[3-ethyl-4-(2-oxoethyl)benzoyl]-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 123445559
1-[(2R)-2-acetamido-3-[[(2R)-2-acetamidopropyl]disulfanyl]propanoyl]oxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
CID 167031351

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-2-formyl-N-[1-(3-methylsulfonylphenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of 5,7-dichloro-2-formyl-N-[1-(3-methylsulfonylphenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 177314841) is 5,7-dichloro-2-formyl-N-[1-(3-methylsulfonylphenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for 5,7-dichloro-2-formyl-N-[1-(3-methylsulfonylphenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for 5,7-dichloro-2-formyl-N-[1-(3-methylsulfonylphenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide is CC(Cc1cccc(S(C)(=O)=O)c1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C=O)C2.
What is the InChIKey of 5,7-dichloro-2-formyl-N-[1-(3-methylsulfonylphenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is FOSLGMWYPCDHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O4S/c1-13(8-14-4-3-5-16(9-14)30(2,28)29)24-21(27)19-18(22)10-15-11-25(12-26)7-6-17(15)20(19)23/h3-5,9-10,12-13H,6-8,11H2,1-2H3,(H,24,27).
What are the key properties of 5,7-dichloro-2-formyl-N-[1-(3-methylsulfonylphenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
5,7-dichloro-2-formyl-N-[1-(3-methylsulfonylphenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 469.39 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-2-formyl-N-[1-(3-methylsulfonylphenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 177314841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).