cyclopentyl N-[(1S,4S,6S,14S,18R)-4-diethoxyphosphoryl-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C43H59N6O9PS — CID 91076114

About cyclopentyl N-[(1S,4S,6S,14S,18R)-4-diethoxyphosphoryl-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(1S,4S,6S,14S,18R)-4-diethoxyphosphoryl-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 91076114) has the molecular formula C43H59N6O9PS and a molecular weight of 867.02 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4S,6S,14S,18R)-4-diethoxyphosphoryl-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(1S,4S,6S,14S,18R)-4-diethoxyphosphoryl-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 91076114
• Molecular Formula: C43H59N6O9PS
• Molecular Weight: 867.02 g/mol
• Exact Mass: 866.38
• IUPAC Name: cyclopentyl N-[(1S,4S,6S,14S,18R)-4-diethoxyphosphoryl-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CCOP(=O)(OCC)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(-c4csc(NC(C)C)n4)nc4cc(OC)ccc34)C[C@H]1C(=O)N2
• InChI: InChI=1S/C43H59N6O9PS/c1-6-55-59(53,56-7-2)43-24-28(43)15-11-9-8-10-12-18-33(47-42(52)58-29-16-13-14-17-29)40(51)49-25-31(22-37(49)39(50)48-43)57-38-23-35(36-26-60-41(46-36)44-27(3)4)45-34-21-30(54-5)19-20-32(34)38/h11,15,19-21,23,26-29,31,33,37H,6-10,12-14,16-18,22,24-25H2,1-5H3,(H,44,46)(H,47,52)(H,48,50)/t28-,31-,33+,37+,43+/m1/s1
• InChIKey: CBOFYNACFCLJTB-YJHGFCOFSA-N
• XLogP: 8.19
• TPSA: 179.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.02
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of cyclopentyl N-[(1S,4S,6S,14S,18R)-4-diethoxyphosphoryl-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 91076114) is cyclopentyl N-[(1S,4S,6S,14S,18R)-4-diethoxyphosphoryl-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

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

The canonical SMILES for cyclopentyl N-[(1S,4S,6S,14S,18R)-4-diethoxyphosphoryl-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CCOP(=O)(OCC)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(-c4csc(NC(C)C)n4)nc4cc(OC)ccc34)C[C@H]1C(=O)N2.

What is the InChIKey of cyclopentyl N-[(1S,4S,6S,14S,18R)-4-diethoxyphosphoryl-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is CBOFYNACFCLJTB-YJHGFCOFSA-N. The full InChI is InChI=1S/C43H59N6O9PS/c1-6-55-59(53,56-7-2)43-24-28(43)15-11-9-8-10-12-18-33(47-42(52)58-29-16-13-14-17-29)40(51)49-25-31(22-37(49)39(50)48-43)57-38-23-35(36-26-60-41(46-36)44-27(3)4)45-34-21-30(54-5)19-20-32(34)38/h11,15,19-21,23,26-29,31,33,37H,6-10,12-14,16-18,22,24-25H2,1-5H3,(H,44,46)(H,47,52)(H,48,50)/t28-,31-,33+,37+,43+/m1/s1.

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

cyclopentyl N-[(1S,4S,6S,14S,18R)-4-diethoxyphosphoryl-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 867.02 g/mol, XLogP of 8.19, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1S,4S,6S,14S,18R)-4-diethoxyphosphoryl-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 91076114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).