cyclopentyl 2-[(4S,6S,7Z,14R,18R)-4-methyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C42H54N4O5S — CID 160732378

About cyclopentyl 2-[(4S,6S,7Z,14R,18R)-4-methyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

cyclopentyl 2-[(4S,6S,7Z,14R,18R)-4-methyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 160732378) has the molecular formula C42H54N4O5S and a molecular weight of 726.98 g/mol. Its IUPAC name is cyclopentyl 2-[(4S,6S,7Z,14R,18R)-4-methyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: cyclopentyl 2-[(4S,6S,7Z,14R,18R)-4-methyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 160732378
• Molecular Formula: C42H54N4O5S
• Molecular Weight: 726.98 g/mol
• Exact Mass: 726.38
• IUPAC Name: cyclopentyl 2-[(4S,6S,7Z,14R,18R)-4-methyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: Cc1ccc2c(O[C@@H]3CC4C(=O)C[C@]5(C)C[C@H]5/C=C\CCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C42H54N4O5S/c1-26(2)43-41-45-35(25-52-41)34-21-38(32-17-16-27(3)18-33(32)44-34)50-31-20-36-37(47)23-42(4)22-29(42)13-9-7-5-6-8-12-28(40(49)46(36)24-31)19-39(48)51-30-14-10-11-15-30/h9,13,16-18,21,25-26,28-31,36H,5-8,10-12,14-15,19-20,22-24H2,1-4H3,(H,43,45)/b13-9-/t28-,29-,31-,36?,42+/m1/s1
• InChIKey: HXTYOQNWHXTZJF-SDCUAAOMSA-N
• XLogP: 8.83
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.98
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-[(4S,6S,7Z,14R,18R)-4-methyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of cyclopentyl 2-[(4S,6S,7Z,14R,18R)-4-methyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 160732378) is cyclopentyl 2-[(4S,6S,7Z,14R,18R)-4-methyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for cyclopentyl 2-[(4S,6S,7Z,14R,18R)-4-methyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for cyclopentyl 2-[(4S,6S,7Z,14R,18R)-4-methyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is Cc1ccc2c(O[C@@H]3CC4C(=O)C[C@]5(C)C[C@H]5/C=C\CCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of cyclopentyl 2-[(4S,6S,7Z,14R,18R)-4-methyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is HXTYOQNWHXTZJF-SDCUAAOMSA-N. The full InChI is InChI=1S/C42H54N4O5S/c1-26(2)43-41-45-35(25-52-41)34-21-38(32-17-16-27(3)18-33(32)44-34)50-31-20-36-37(47)23-42(4)22-29(42)13-9-7-5-6-8-12-28(40(49)46(36)24-31)19-39(48)51-30-14-10-11-15-30/h9,13,16-18,21,25-26,28-31,36H,5-8,10-12,14-15,19-20,22-24H2,1-4H3,(H,43,45)/b13-9-/t28-,29-,31-,36?,42+/m1/s1.

What are the key properties of cyclopentyl 2-[(4S,6S,7Z,14R,18R)-4-methyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

cyclopentyl 2-[(4S,6S,7Z,14R,18R)-4-methyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 726.98 g/mol, XLogP of 8.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl 2-[(4S,6S,7Z,14R,18R)-4-methyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 160732378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).