6-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide

C22H20ClN3O3S — CID 156906292

IUPAC6-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESO=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2CC2)Cc2ccc(Cl)cc21
InChIInChI=1S/C22H20ClN3O3S/c23-16-6-5-15-12-26(30(28,29)17-7-8-17)13-20(19(15)9-16)22(27)25-21-11-24-10-14-3-1-2-4-18(14)21/h1-6,9-11,17,20H,7-8,12-13H2,(H,25,27)
InChIKeyZZQVZHXOXZIEHC-UHFFFAOYSA-N
MW441.94 g/mol
LogP3.92
Rot. Bonds4

About 6-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide

6-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide (PubChem CID 156906292) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 6-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
PubChem CID156906292
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name6-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESO=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2CC2)Cc2ccc(Cl)cc21
InChIInChI=1S/C22H20ClN3O3S/c23-16-6-5-15-12-26(30(28,29)17-7-8-17)13-20(19(15)9-16)22(27)25-21-11-24-10-14-3-1-2-4-18(14)21/h1-6,9-11,17,20H,7-8,12-13H2,(H,25,27)
InChIKeyZZQVZHXOXZIEHC-UHFFFAOYSA-N
XLogP3.92
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide (CID 156906292) is 6-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide is O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2CC2)Cc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The InChIKey is ZZQVZHXOXZIEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c23-16-6-5-15-12-26(30(28,29)17-7-8-17)13-20(19(15)9-16)22(27)25-21-11-24-10-14-3-1-2-4-18(14)21/h1-6,9-11,17,20H,7-8,12-13H2,(H,25,27).
What are the key properties of 6-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
6-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide has a molecular weight of 441.94 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 156906292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).