(1R,4R,7Z,15R,17R)-4-(2-cyclopropylsulfinylacetyl)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione

C39H48N4O6S2 — CID 122600313

About (1R,4R,7Z,15R,17R)-4-(2-cyclopropylsulfinylacetyl)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione

(1R,4R,7Z,15R,17R)-4-(2-cyclopropylsulfinylacetyl)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione (PubChem CID 122600313) has the molecular formula C39H48N4O6S2 and a molecular weight of 732.97 g/mol. Its IUPAC name is (1R,4R,7Z,15R,17R)-4-(2-cyclopropylsulfinylacetyl)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione.

Molecular Properties

• Compound Name: (1R,4R,7Z,15R,17R)-4-(2-cyclopropylsulfinylacetyl)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione
• PubChem CID: 122600313
• Molecular Formula: C39H48N4O6S2
• Molecular Weight: 732.97 g/mol
• Exact Mass: 732.30
• IUPAC Name: (1R,4R,7Z,15R,17R)-4-(2-cyclopropylsulfinylacetyl)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)CS(=O)C6CC6)CC5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C39H48N4O6S2/c1-22(2)31-20-50-37(41-31)30-18-33(27-13-14-32(48-5)23(3)35(27)40-30)49-25-16-28-29(17-25)38(46)43(4)15-9-7-6-8-10-24-19-39(24,42-36(28)45)34(44)21-51(47)26-11-12-26/h8,10,13-14,18,20,22,24-26,28-29H,6-7,9,11-12,15-17,19,21H2,1-5H3,(H,42,45)/b10-8-/t24?,25-,28-,29-,39-,51?/m1/s1
• InChIKey: NVCKAJHBVLBRBB-KUDJKPAFSA-N
• XLogP: 6.13
• TPSA: 127.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.97
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7Z,15R,17R)-4-(2-cyclopropylsulfinylacetyl)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione?

The IUPAC name of (1R,4R,7Z,15R,17R)-4-(2-cyclopropylsulfinylacetyl)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione (CID 122600313) is (1R,4R,7Z,15R,17R)-4-(2-cyclopropylsulfinylacetyl)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione.

What is the SMILES notation for (1R,4R,7Z,15R,17R)-4-(2-cyclopropylsulfinylacetyl)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione?

The canonical SMILES for (1R,4R,7Z,15R,17R)-4-(2-cyclopropylsulfinylacetyl)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)CS(=O)C6CC6)CC5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

What is the InChIKey of (1R,4R,7Z,15R,17R)-4-(2-cyclopropylsulfinylacetyl)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione?

The InChIKey is NVCKAJHBVLBRBB-KUDJKPAFSA-N. The full InChI is InChI=1S/C39H48N4O6S2/c1-22(2)31-20-50-37(41-31)30-18-33(27-13-14-32(48-5)23(3)35(27)40-30)49-25-16-28-29(17-25)38(46)43(4)15-9-7-6-8-10-24-19-39(24,42-36(28)45)34(44)21-51(47)26-11-12-26/h8,10,13-14,18,20,22,24-26,28-29H,6-7,9,11-12,15-17,19,21H2,1-5H3,(H,42,45)/b10-8-/t24?,25-,28-,29-,39-,51?/m1/s1.

What are the key properties of (1R,4R,7Z,15R,17R)-4-(2-cyclopropylsulfinylacetyl)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione?

(1R,4R,7Z,15R,17R)-4-(2-cyclopropylsulfinylacetyl)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione has a molecular weight of 732.97 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,7Z,15R,17R)-4-(2-cyclopropylsulfinylacetyl)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione is sourced from PubChem (CID 122600313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).