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

C32H35ClN2O5S — CID 58438233

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

(1S)-1-(4-chlorophenyl)-2-[4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclopropyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58438233) has the molecular formula C32H35ClN2O5S and a molecular weight of 595.16 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclopropyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: (1S)-1-(4-chlorophenyl)-2-[4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclopropyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 58438233
• Molecular Formula: C32H35ClN2O5S
• Molecular Weight: 595.16 g/mol
• Exact Mass: 594.20
• IUPAC Name: (1S)-1-(4-chlorophenyl)-2-[4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclopropyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• SMILES: COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C3(N4CCS(=O)(=O)CC4)CC3)cc1)C(=O)C2
• InChI: InChI=1S/C32H35ClN2O5S/c1-21(2)40-29-20-27-23(18-28(29)39-3)19-30(36)35(31(27)22-4-8-25(33)9-5-22)26-10-6-24(7-11-26)32(12-13-32)34-14-16-41(37,38)17-15-34/h4-11,18,20-21,31H,12-17,19H2,1-3H3/t31-/m0/s1
• InChIKey: BQZVRPZSGMZFCM-HKBQPEDESA-N
• XLogP: 5.53
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.16
LogP ≤ 5	5.53
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-[1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclopropyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclopropyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 58438233) is (1S)-1-(4-chlorophenyl)-2-[4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclopropyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

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

The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclopropyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C3(N4CCS(=O)(=O)CC4)CC3)cc1)C(=O)C2.

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

The InChIKey is BQZVRPZSGMZFCM-HKBQPEDESA-N. The full InChI is InChI=1S/C32H35ClN2O5S/c1-21(2)40-29-20-27-23(18-28(29)39-3)19-30(36)35(31(27)22-4-8-25(33)9-5-22)26-10-6-24(7-11-26)32(12-13-32)34-14-16-41(37,38)17-15-34/h4-11,18,20-21,31H,12-17,19H2,1-3H3/t31-/m0/s1.

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

(1S)-1-(4-chlorophenyl)-2-[4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclopropyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 595.16 g/mol, XLogP of 5.53, 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-[1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclopropyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58438233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).