ethyl 4-[3-[[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]benzoyl]piperazine-1-carboxylate

C54H67N7O10S2 — CID 123632614

About ethyl 4-[3-[[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]benzoyl]piperazine-1-carboxylate

ethyl 4-[3-[[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]benzoyl]piperazine-1-carboxylate (PubChem CID 123632614) has the molecular formula C54H67N7O10S2 and a molecular weight of 1038.30 g/mol. Its IUPAC name is ethyl 4-[3-[[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]benzoyl]piperazine-1-carboxylate
• PubChem CID: 123632614
• Molecular Formula: C54H67N7O10S2
• Molecular Weight: 1038.30 g/mol
• Exact Mass: 1037.44
• IUPAC Name: ethyl 4-[3-[[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]benzoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)c2cccc(N[C@H]3CCCCC/C=C\[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)CC(=O)[C@@H]4C[C@@H](Oc5cc(-c6nc(C(C)C)cs6)nc6c(C)c(OC)ccc56)CN4C3=O)c2)CC1
• InChI: InChI=1S/C54H67N7O10S2/c1-7-70-52(66)60-24-22-59(23-25-60)49(63)35-14-13-16-37(26-35)55-40-17-12-10-8-9-11-15-36-29-54(36,51(65)58-73(67,68)53(5)20-21-53)30-44(62)43-27-38(31-61(43)50(40)64)71-46-28-41(48-57-42(32-72-48)33(2)3)56-47-34(4)45(69-6)19-18-39(46)47/h11,13-16,18-19,26,28,32-33,36,38,40,43,55H,7-10,12,17,20-25,27,29-31H2,1-6H3,(H,58,65)/b15-11-/t36-,38-,40+,43+,54-/m1/s1
• InChIKey: JSCVDRBMYFYZEQ-FEDWQCDLSA-N
• XLogP: 8.03
• TPSA: 206.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.30
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]benzoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[3-[[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]benzoyl]piperazine-1-carboxylate (CID 123632614) is ethyl 4-[3-[[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]benzoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[3-[[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]benzoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[3-[[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cccc(N[C@H]3CCCCC/C=C\[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)CC(=O)[C@@H]4C[C@@H](Oc5cc(-c6nc(C(C)C)cs6)nc6c(C)c(OC)ccc56)CN4C3=O)c2)CC1.

What is the InChIKey of ethyl 4-[3-[[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]benzoyl]piperazine-1-carboxylate?

The InChIKey is JSCVDRBMYFYZEQ-FEDWQCDLSA-N. The full InChI is InChI=1S/C54H67N7O10S2/c1-7-70-52(66)60-24-22-59(23-25-60)49(63)35-14-13-16-37(26-35)55-40-17-12-10-8-9-11-15-36-29-54(36,51(65)58-73(67,68)53(5)20-21-53)30-44(62)43-27-38(31-61(43)50(40)64)71-46-28-41(48-57-42(32-72-48)33(2)3)56-47-34(4)45(69-6)19-18-39(46)47/h11,13-16,18-19,26,28,32-33,36,38,40,43,55H,7-10,12,17,20-25,27,29-31H2,1-6H3,(H,58,65)/b15-11-/t36-,38-,40+,43+,54-/m1/s1.

What are the key properties of ethyl 4-[3-[[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]benzoyl]piperazine-1-carboxylate?

ethyl 4-[3-[[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]benzoyl]piperazine-1-carboxylate has a molecular weight of 1038.30 g/mol, XLogP of 8.03, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 123632614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).