methyl 14-(tert-butylcarbamoyloxy)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C41H51N5O8S — CID 123328388

About methyl 14-(tert-butylcarbamoyloxy)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

methyl 14-(tert-butylcarbamoyloxy)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 123328388) has the molecular formula C41H51N5O8S and a molecular weight of 773.95 g/mol. Its IUPAC name is methyl 14-(tert-butylcarbamoyloxy)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

• Compound Name: methyl 14-(tert-butylcarbamoyloxy)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• PubChem CID: 123328388
• Molecular Formula: C41H51N5O8S
• Molecular Weight: 773.95 g/mol
• Exact Mass: 773.35
• IUPAC Name: methyl 14-(tert-butylcarbamoyloxy)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• SMILES: COC(=O)C12CC1C=CCCCCCC(OC(=O)NC(C)(C)C)C(=O)N1CC(Oc3cc(-c4nc(C5CC5)cs4)nc4c(C)c(OC)ccc34)CC1C(=O)N2
• InChI: InChI=1S/C41H51N5O8S/c1-23-31(51-5)17-16-27-33(19-28(42-34(23)27)36-43-29(22-55-36)24-14-15-24)53-26-18-30-35(47)44-41(38(49)52-6)20-25(41)12-10-8-7-9-11-13-32(37(48)46(30)21-26)54-39(50)45-40(2,3)4/h10,12,16-17,19,22,24-26,30,32H,7-9,11,13-15,18,20-21H2,1-6H3,(H,44,47)(H,45,50)
• InChIKey: RUTQJAYRYUJXGI-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 158.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.95
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 14-(tert-butylcarbamoyloxy)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The IUPAC name of methyl 14-(tert-butylcarbamoyloxy)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 123328388) is methyl 14-(tert-butylcarbamoyloxy)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

What is the SMILES notation for methyl 14-(tert-butylcarbamoyloxy)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The canonical SMILES for methyl 14-(tert-butylcarbamoyloxy)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is COC(=O)C12CC1C=CCCCCCC(OC(=O)NC(C)(C)C)C(=O)N1CC(Oc3cc(-c4nc(C5CC5)cs4)nc4c(C)c(OC)ccc34)CC1C(=O)N2.

What is the InChIKey of methyl 14-(tert-butylcarbamoyloxy)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The InChIKey is RUTQJAYRYUJXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N5O8S/c1-23-31(51-5)17-16-27-33(19-28(42-34(23)27)36-43-29(22-55-36)24-14-15-24)53-26-18-30-35(47)44-41(38(49)52-6)20-25(41)12-10-8-7-9-11-13-32(37(48)46(30)21-26)54-39(50)45-40(2,3)4/h10,12,16-17,19,22,24-26,30,32H,7-9,11,13-15,18,20-21H2,1-6H3,(H,44,47)(H,45,50).

What are the key properties of methyl 14-(tert-butylcarbamoyloxy)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

methyl 14-(tert-butylcarbamoyloxy)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 773.95 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 14-(tert-butylcarbamoyloxy)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 123328388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).