(4R,6S,7Z,15S,17S)-17-[[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxymethyl]-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.2.0.04,6]heptadec-7-ene-4-carboxamide

C37H46N6O7S2 — CID 77232215

About (4R,6S,7Z,15S,17S)-17-[[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxymethyl]-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.2.0.04,6]heptadec-7-ene-4-carboxamide

(4R,6S,7Z,15S,17S)-17-[[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxymethyl]-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.2.0.04,6]heptadec-7-ene-4-carboxamide (PubChem CID 77232215) has the molecular formula C37H46N6O7S2 and a molecular weight of 750.94 g/mol. Its IUPAC name is (4R,6S,7Z,15S,17S)-17-[[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxymethyl]-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.2.0.04,6]heptadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (4R,6S,7Z,15S,17S)-17-[[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxymethyl]-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.2.0.04,6]heptadec-7-ene-4-carboxamide
• PubChem CID: 77232215
• Molecular Formula: C37H46N6O7S2
• Molecular Weight: 750.94 g/mol
• Exact Mass: 750.29
• IUPAC Name: (4R,6S,7Z,15S,17S)-17-[[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxymethyl]-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.2.0.04,6]heptadec-7-ene-4-carboxamide
• SMILES: COc1ccc2c(OC[C@@H]3C[C@H]4C(=O)N(C)CCCC/C=C\[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)N34)cc(-c3nc(C(C)C)cs3)nc2c1
• InChI: InChI=1S/C37H46N6O7S2/c1-22(2)29-21-51-32(39-29)28-18-31(26-12-11-25(49-5)17-27(26)38-28)50-20-24-16-30-33(44)42(4)15-9-7-6-8-10-23-19-37(23,40-35(46)43(24)30)34(45)41-52(47,48)36(3)13-14-36/h8,10-12,17-18,21-24,30H,6-7,9,13-16,19-20H2,1-5H3,(H,40,46)(H,41,45)/b10-8-/t23-,24+,30+,37-/m1/s1
• InChIKey: DGCPGLRWAMIHKS-GYSPVFRISA-N
• XLogP: 4.98
• TPSA: 160.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.94
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,6S,7Z,15S,17S)-17-[[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxymethyl]-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.2.0.04,6]heptadec-7-ene-4-carboxamide?

The IUPAC name of (4R,6S,7Z,15S,17S)-17-[[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxymethyl]-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.2.0.04,6]heptadec-7-ene-4-carboxamide (CID 77232215) is (4R,6S,7Z,15S,17S)-17-[[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxymethyl]-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.2.0.04,6]heptadec-7-ene-4-carboxamide.

What is the SMILES notation for (4R,6S,7Z,15S,17S)-17-[[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxymethyl]-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.2.0.04,6]heptadec-7-ene-4-carboxamide?

The canonical SMILES for (4R,6S,7Z,15S,17S)-17-[[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxymethyl]-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.2.0.04,6]heptadec-7-ene-4-carboxamide is COc1ccc2c(OC[C@@H]3C[C@H]4C(=O)N(C)CCCC/C=C\[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)N34)cc(-c3nc(C(C)C)cs3)nc2c1.

What is the InChIKey of (4R,6S,7Z,15S,17S)-17-[[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxymethyl]-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.2.0.04,6]heptadec-7-ene-4-carboxamide?

The InChIKey is DGCPGLRWAMIHKS-GYSPVFRISA-N. The full InChI is InChI=1S/C37H46N6O7S2/c1-22(2)29-21-51-32(39-29)28-18-31(26-12-11-25(49-5)17-27(26)38-28)50-20-24-16-30-33(44)42(4)15-9-7-6-8-10-23-19-37(23,40-35(46)43(24)30)34(45)41-52(47,48)36(3)13-14-36/h8,10-12,17-18,21-24,30H,6-7,9,13-16,19-20H2,1-5H3,(H,40,46)(H,41,45)/b10-8-/t23-,24+,30+,37-/m1/s1.

What are the key properties of (4R,6S,7Z,15S,17S)-17-[[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxymethyl]-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.2.0.04,6]heptadec-7-ene-4-carboxamide?

(4R,6S,7Z,15S,17S)-17-[[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxymethyl]-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.2.0.04,6]heptadec-7-ene-4-carboxamide has a molecular weight of 750.94 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S,7Z,15S,17S)-17-[[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxymethyl]-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.2.0.04,6]heptadec-7-ene-4-carboxamide is sourced from PubChem (CID 77232215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).