(4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

C37H45ClN6O7S2 — CID 122195655

About (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

(4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 122195655) has the molecular formula C37H45ClN6O7S2 and a molecular weight of 785.39 g/mol. Its IUPAC name is (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
• PubChem CID: 122195655
• Molecular Formula: C37H45ClN6O7S2
• Molecular Weight: 785.39 g/mol
• Exact Mass: 784.25
• IUPAC Name: (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
• SMILES: COc1ccc2c(O[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)N4C3)cc(-c3csc(C(C)C)n3)nc2c1Cl
• InChI: InChI=1S/C37H45ClN6O7S2/c1-21(2)32-40-26(20-52-32)25-17-29(24-11-12-28(50-5)30(38)31(24)39-25)51-23-16-27-33(45)43(4)15-9-7-6-8-10-22-18-37(22,41-35(47)44(27)19-23)34(46)42-53(48,49)36(3)13-14-36/h8,10-12,17,20-23,27H,6-7,9,13-16,18-19H2,1-5H3,(H,41,47)(H,42,46)/b10-8+/t22-,23+,27+,37-/m1/s1
• InChIKey: YULAMRIPZCWBBA-GAMJHWMLSA-N
• XLogP: 5.63
• TPSA: 160.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.39
LogP ≤ 5	5.63
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,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The IUPAC name of (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 122195655) is (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

What is the SMILES notation for (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The canonical SMILES for (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is COc1ccc2c(O[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)N4C3)cc(-c3csc(C(C)C)n3)nc2c1Cl.

What is the InChIKey of (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The InChIKey is YULAMRIPZCWBBA-GAMJHWMLSA-N. The full InChI is InChI=1S/C37H45ClN6O7S2/c1-21(2)32-40-26(20-52-32)25-17-29(24-11-12-28(50-5)30(38)31(24)39-25)51-23-16-27-33(45)43(4)15-9-7-6-8-10-22-18-37(22,41-35(47)44(27)19-23)34(46)42-53(48,49)36(3)13-14-36/h8,10-12,17,20-23,27H,6-7,9,13-16,18-19H2,1-5H3,(H,41,47)(H,42,46)/b10-8+/t22-,23+,27+,37-/m1/s1.

What are the key properties of (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

(4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 785.39 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 122195655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).