(1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C31H35ClN2O5S — CID 58437576

About (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

(1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58437576) has the molecular formula C31H35ClN2O5S and a molecular weight of 583.15 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 58437576
• Molecular Formula: C31H35ClN2O5S
• Molecular Weight: 583.15 g/mol
• Exact Mass: 582.20
• IUPAC Name: (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• SMILES: COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@@H](C)N3CCS(=O)(=O)CC3)cc1)C(=O)C2
• InChI: InChI=1S/C31H35ClN2O5S/c1-20(2)39-29-19-27-24(17-28(29)38-4)18-30(35)34(31(27)23-5-9-25(32)10-6-23)26-11-7-22(8-12-26)21(3)33-13-15-40(36,37)16-14-33/h5-12,17,19-21,31H,13-16,18H2,1-4H3/t21-,31+/m1/s1
• InChIKey: CGHAZAYVAWAEEP-UKPGIYTDSA-N
• XLogP: 5.61
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.15
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 58437576) is (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@@H](C)N3CCS(=O)(=O)CC3)cc1)C(=O)C2.

What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The InChIKey is CGHAZAYVAWAEEP-UKPGIYTDSA-N. The full InChI is InChI=1S/C31H35ClN2O5S/c1-20(2)39-29-19-27-24(17-28(29)38-4)18-30(35)34(31(27)23-5-9-25(32)10-6-23)26-11-7-22(8-12-26)21(3)33-13-15-40(36,37)16-14-33/h5-12,17,19-21,31H,13-16,18H2,1-4H3/t21-,31+/m1/s1.

What are the key properties of (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

(1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 583.15 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58437576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).