6,7-dimethoxy-2-pyridin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline

C16H18N2O4S — CID 23939453

IUPAC6,7-dimethoxy-2-pyridin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)c1cccnc1)CC2
InChIInChI=1S/C16H18N2O4S/c1-21-15-8-12-5-7-18(11-13(12)9-16(15)22-2)23(19,20)14-4-3-6-17-10-14/h3-4,6,8-10H,5,7,11H2,1-2H3
InChIKeyRSJFCIIABCLIDU-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.85
Rot. Bonds4

About 6,7-dimethoxy-2-pyridin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline

6,7-dimethoxy-2-pyridin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 23939453) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 6,7-dimethoxy-2-pyridin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-2-pyridin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID23939453
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name6,7-dimethoxy-2-pyridin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)c1cccnc1)CC2
InChIInChI=1S/C16H18N2O4S/c1-21-15-8-12-5-7-18(11-13(12)9-16(15)22-2)23(19,20)14-4-3-6-17-10-14/h3-4,6,8-10H,5,7,11H2,1-2H3
InChIKeyRSJFCIIABCLIDU-UHFFFAOYSA-N
XLogP1.85
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-pyridin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-2-pyridin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline (CID 23939453) is 6,7-dimethoxy-2-pyridin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-2-pyridin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-2-pyridin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(S(=O)(=O)c1cccnc1)CC2.
What is the InChIKey of 6,7-dimethoxy-2-pyridin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is RSJFCIIABCLIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-21-15-8-12-5-7-18(11-13(12)9-16(15)22-2)23(19,20)14-4-3-6-17-10-14/h3-4,6,8-10H,5,7,11H2,1-2H3.
What are the key properties of 6,7-dimethoxy-2-pyridin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline?
6,7-dimethoxy-2-pyridin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 334.40 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-pyridin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 23939453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).