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

C22H20ClN3O3S — CID 169423236

IUPAC7-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESO=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)C1CC1
InChIInChI=1S/C22H20ClN3O3S/c23-16-6-5-14-9-10-26(30(28,29)17-7-8-17)21(19(14)11-16)22(27)25-20-13-24-12-15-3-1-2-4-18(15)20/h1-6,11-13,17,21H,7-10H2,(H,25,27)
InChIKeyIZBYAPHBTSWYQV-UHFFFAOYSA-N
MW441.94 g/mol
LogP3.92
Rot. Bonds4

About 7-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide

7-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 169423236) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 7-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name7-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID169423236
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name7-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESO=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)C1CC1
InChIInChI=1S/C22H20ClN3O3S/c23-16-6-5-14-9-10-26(30(28,29)17-7-8-17)21(19(14)11-16)22(27)25-20-13-24-12-15-3-1-2-4-18(15)20/h1-6,11-13,17,21H,7-10H2,(H,25,27)
InChIKeyIZBYAPHBTSWYQV-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 7-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 7-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 169423236) is 7-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 7-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 7-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide is O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)C1CC1.
What is the InChIKey of 7-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is IZBYAPHBTSWYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c23-16-6-5-14-9-10-26(30(28,29)17-7-8-17)21(19(14)11-16)22(27)25-20-13-24-12-15-3-1-2-4-18(15)20/h1-6,11-13,17,21H,7-10H2,(H,25,27).
What are the key properties of 7-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
7-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-1-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 7-chloro-2-cyclopropylsulfonyl-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 169423236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).