[19-ethyl-19-hydroxy-10-(1-hydroxypropyl)-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate

C34H40N4O7 — CID 163197395

About [19-ethyl-19-hydroxy-10-(1-hydroxypropyl)-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate

[19-ethyl-19-hydroxy-10-(1-hydroxypropyl)-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 163197395) has the molecular formula C34H40N4O7 and a molecular weight of 616.72 g/mol. Its IUPAC name is [19-ethyl-19-hydroxy-10-(1-hydroxypropyl)-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [19-ethyl-19-hydroxy-10-(1-hydroxypropyl)-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate
• PubChem CID: 163197395
• Molecular Formula: C34H40N4O7
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.29
• IUPAC Name: [19-ethyl-19-hydroxy-10-(1-hydroxypropyl)-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate
• SMILES: CCC(O)c1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
• InChI: InChI=1S/C34H40N4O7/c1-3-28(39)29-22-16-21(45-33(42)37-14-10-20(11-15-37)36-12-6-5-7-13-36)8-9-26(22)35-30-23(29)18-38-27(30)17-25-24(31(38)40)19-44-32(41)34(25,43)4-2/h8-9,16-17,20,28,39,43H,3-7,10-15,18-19H2,1-2H3
• InChIKey: XKPLPNZCIVWPTP-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 134.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [19-ethyl-19-hydroxy-10-(1-hydroxypropyl)-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate?

The IUPAC name of [19-ethyl-19-hydroxy-10-(1-hydroxypropyl)-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate (CID 163197395) is [19-ethyl-19-hydroxy-10-(1-hydroxypropyl)-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate.

What is the SMILES notation for [19-ethyl-19-hydroxy-10-(1-hydroxypropyl)-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate?

The canonical SMILES for [19-ethyl-19-hydroxy-10-(1-hydroxypropyl)-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate is CCC(O)c1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC.

What is the InChIKey of [19-ethyl-19-hydroxy-10-(1-hydroxypropyl)-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate?

The InChIKey is XKPLPNZCIVWPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O7/c1-3-28(39)29-22-16-21(45-33(42)37-14-10-20(11-15-37)36-12-6-5-7-13-36)8-9-26(22)35-30-23(29)18-38-27(30)17-25-24(31(38)40)19-44-32(41)34(25,43)4-2/h8-9,16-17,20,28,39,43H,3-7,10-15,18-19H2,1-2H3.

What are the key properties of [19-ethyl-19-hydroxy-10-(1-hydroxypropyl)-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate?

[19-ethyl-19-hydroxy-10-(1-hydroxypropyl)-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 616.72 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [19-ethyl-19-hydroxy-10-(1-hydroxypropyl)-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 163197395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).