(1S,4R,6S,17R)-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid

C33H39N5O6S — CID 90939519

About (1S,4R,6S,17R)-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid

(1S,4R,6S,17R)-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (PubChem CID 90939519) has the molecular formula C33H39N5O6S and a molecular weight of 633.77 g/mol. Its IUPAC name is (1S,4R,6S,17R)-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,17R)-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
• PubChem CID: 90939519
• Molecular Formula: C33H39N5O6S
• Molecular Weight: 633.77 g/mol
• Exact Mass: 633.26
• IUPAC Name: (1S,4R,6S,17R)-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5C=CCCCCN(C)C(=O)N4C3)nc(-c3nc(C(C)C)cs3)cc2c1
• InChI: InChI=1S/C33H39N5O6S/c1-19(2)26-18-45-30(35-26)25-14-20-13-22(43-4)10-11-24(20)29(34-25)44-23-15-27-28(39)36-33(31(40)41)16-21(33)9-7-5-6-8-12-37(3)32(42)38(27)17-23/h7,9-11,13-14,18-19,21,23,27H,5-6,8,12,15-17H2,1-4H3,(H,36,39)(H,40,41)/t21-,23-,27+,33-/m1/s1
• InChIKey: KXPDADJSCZZXFI-BWJNHWFTSA-N
• XLogP: 5.06
• TPSA: 134.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.77
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,17R)-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,17R)-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (CID 90939519) is (1S,4R,6S,17R)-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6S,17R)-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,17R)-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5C=CCCCCN(C)C(=O)N4C3)nc(-c3nc(C(C)C)cs3)cc2c1.

What is the InChIKey of (1S,4R,6S,17R)-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

The InChIKey is KXPDADJSCZZXFI-BWJNHWFTSA-N. The full InChI is InChI=1S/C33H39N5O6S/c1-19(2)26-18-45-30(35-26)25-14-20-13-22(43-4)10-11-24(20)29(34-25)44-23-15-27-28(39)36-33(31(40)41)16-21(33)9-7-5-6-8-12-37(3)32(42)38(27)17-23/h7,9-11,13-14,18-19,21,23,27H,5-6,8,12,15-17H2,1-4H3,(H,36,39)(H,40,41)/t21-,23-,27+,33-/m1/s1.

What are the key properties of (1S,4R,6S,17R)-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

(1S,4R,6S,17R)-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid has a molecular weight of 633.77 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,17R)-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 90939519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).