methyl (1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C41H52N6O8S — CID 11320317

About methyl (1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

methyl (1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 11320317) has the molecular formula C41H52N6O8S and a molecular weight of 796.01 g/mol. Its IUPAC name is methyl (1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• PubChem CID: 11320317
• Molecular Formula: C41H52N6O8S
• Molecular Weight: 796.01 g/mol
• Exact Mass: 795.40
• IUPAC Name: methyl (1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• SMILES: [2H]C([2H])([2H])C([2H])(Nc1nc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)OC)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)c3ccc(OC)cc3n2)cs1)C([2H])([2H])[2H]
• InChI: InChI=1S/C41H52N6O8S/c1-24(2)42-39-44-33(23-56-39)32-20-35(29-17-16-27(52-3)18-31(29)43-32)54-28-19-34-36(48)46-41(38(50)53-4)21-25(41)12-8-6-5-7-9-15-30(37(49)47(34)22-28)45-40(51)55-26-13-10-11-14-26/h8,12,16-18,20,23-26,28,30,34H,5-7,9-11,13-15,19,21-22H2,1-4H3,(H,42,44)(H,45,51)(H,46,48)/b12-8-/t25-,28+,30-,34-,41+/m0/s1/i1D3,2D3,24D
• InChIKey: NINFPJNSLCHSQA-DXNABTNPSA-N
• XLogP: 6.14
• TPSA: 170.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.01
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The IUPAC name of methyl (1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 11320317) is methyl (1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-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 (1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The canonical SMILES for methyl (1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is [2H]C([2H])([2H])C([2H])(Nc1nc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)OC)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)c3ccc(OC)cc3n2)cs1)C([2H])([2H])[2H].

What is the InChIKey of methyl (1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The InChIKey is NINFPJNSLCHSQA-DXNABTNPSA-N. The full InChI is InChI=1S/C41H52N6O8S/c1-24(2)42-39-44-33(23-56-39)32-20-35(29-17-16-27(52-3)18-31(29)43-32)54-28-19-34-36(48)46-41(38(50)53-4)21-25(41)12-8-6-5-7-9-15-30(37(49)47(34)22-28)45-40(51)55-26-13-10-11-14-26/h8,12,16-18,20,23-26,28,30,34H,5-7,9-11,13-15,19,21-22H2,1-4H3,(H,42,44)(H,45,51)(H,46,48)/b12-8-/t25-,28+,30-,34-,41+/m0/s1/i1D3,2D3,24D.

What are the key properties of methyl (1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

methyl (1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 796.01 g/mol, XLogP of 6.14, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 11320317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).