[(19S)-10,19-diethyl-18-hydroxy-14-oxo-19-propan-2-yloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 2-(4-piperidin-1-ylpiperidin-1-yl)acetate

C37H48N4O6 — CID 177177524

About [(19S)-10,19-diethyl-18-hydroxy-14-oxo-19-propan-2-yloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 2-(4-piperidin-1-ylpiperidin-1-yl)acetate

[(19S)-10,19-diethyl-18-hydroxy-14-oxo-19-propan-2-yloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 2-(4-piperidin-1-ylpiperidin-1-yl)acetate (PubChem CID 177177524) has the molecular formula C37H48N4O6 and a molecular weight of 644.81 g/mol. Its IUPAC name is [(19S)-10,19-diethyl-18-hydroxy-14-oxo-19-propan-2-yloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 2-(4-piperidin-1-ylpiperidin-1-yl)acetate.

Molecular Properties

• Compound Name: [(19S)-10,19-diethyl-18-hydroxy-14-oxo-19-propan-2-yloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 2-(4-piperidin-1-ylpiperidin-1-yl)acetate
• PubChem CID: 177177524
• Molecular Formula: C37H48N4O6
• Molecular Weight: 644.81 g/mol
• Exact Mass: 644.36
• IUPAC Name: [(19S)-10,19-diethyl-18-hydroxy-14-oxo-19-propan-2-yloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 2-(4-piperidin-1-ylpiperidin-1-yl)acetate
• SMILES: CCc1c2c(nc3ccc(OC(=O)CN4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(O)[C@@]3(CC)OC(C)C
• InChI: InChI=1S/C37H48N4O6/c1-5-26-27-18-25(46-33(42)21-39-16-12-24(13-17-39)40-14-8-7-9-15-40)10-11-31(27)38-34-28(26)20-41-32(34)19-30-29(35(41)43)22-45-36(44)37(30,6-2)47-23(3)4/h10-11,18-19,23-24,36,44H,5-9,12-17,20-22H2,1-4H3/t36?,37-/m0/s1
• InChIKey: CSPMHJTWMZQKAH-RWXFGYRSSA-N
• XLogP: 4.72
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.81
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(19S)-10,19-diethyl-18-hydroxy-14-oxo-19-propan-2-yloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 2-(4-piperidin-1-ylpiperidin-1-yl)acetate?

The IUPAC name of [(19S)-10,19-diethyl-18-hydroxy-14-oxo-19-propan-2-yloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 2-(4-piperidin-1-ylpiperidin-1-yl)acetate (CID 177177524) is [(19S)-10,19-diethyl-18-hydroxy-14-oxo-19-propan-2-yloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 2-(4-piperidin-1-ylpiperidin-1-yl)acetate.

What is the SMILES notation for [(19S)-10,19-diethyl-18-hydroxy-14-oxo-19-propan-2-yloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 2-(4-piperidin-1-ylpiperidin-1-yl)acetate?

The canonical SMILES for [(19S)-10,19-diethyl-18-hydroxy-14-oxo-19-propan-2-yloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 2-(4-piperidin-1-ylpiperidin-1-yl)acetate is CCc1c2c(nc3ccc(OC(=O)CN4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(O)[C@@]3(CC)OC(C)C.

What is the InChIKey of [(19S)-10,19-diethyl-18-hydroxy-14-oxo-19-propan-2-yloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 2-(4-piperidin-1-ylpiperidin-1-yl)acetate?

The InChIKey is CSPMHJTWMZQKAH-RWXFGYRSSA-N. The full InChI is InChI=1S/C37H48N4O6/c1-5-26-27-18-25(46-33(42)21-39-16-12-24(13-17-39)40-14-8-7-9-15-40)10-11-31(27)38-34-28(26)20-41-32(34)19-30-29(35(41)43)22-45-36(44)37(30,6-2)47-23(3)4/h10-11,18-19,23-24,36,44H,5-9,12-17,20-22H2,1-4H3/t36?,37-/m0/s1.

What are the key properties of [(19S)-10,19-diethyl-18-hydroxy-14-oxo-19-propan-2-yloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 2-(4-piperidin-1-ylpiperidin-1-yl)acetate?

[(19S)-10,19-diethyl-18-hydroxy-14-oxo-19-propan-2-yloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 2-(4-piperidin-1-ylpiperidin-1-yl)acetate has a molecular weight of 644.81 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10,19-diethyl-18-hydroxy-14-oxo-19-propan-2-yloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 2-(4-piperidin-1-ylpiperidin-1-yl)acetate is sourced from PubChem (CID 177177524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).