[(19R)-10,19-diethyl-19-hydroxy-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-6-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride

C33H39ClN4O6 — CID 163197393

About [(19R)-10,19-diethyl-19-hydroxy-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-6-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride

[(19R)-10,19-diethyl-19-hydroxy-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-6-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride (PubChem CID 163197393) has the molecular formula C33H39ClN4O6 and a molecular weight of 623.15 g/mol. Its IUPAC name is [(19R)-10,19-diethyl-19-hydroxy-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-6-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: [(19R)-10,19-diethyl-19-hydroxy-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-6-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride
• PubChem CID: 163197393
• Molecular Formula: C33H39ClN4O6
• Molecular Weight: 623.15 g/mol
• Exact Mass: 622.26
• IUPAC Name: [(19R)-10,19-diethyl-19-hydroxy-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-6-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride
• SMILES: CCc1c2c(nc3cc(OC(=O)N4CCC(N5CCCCC5)CC4)ccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CC.Cl
• InChI: InChI=1S/C33H38N4O6.ClH/c1-3-22-23-9-8-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)16-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H/t33-;/m1./s1
• InChIKey: WKPZKRWOIZKCDN-MGDILKBHSA-N
• XLogP: 4.51
• TPSA: 114.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.15
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(19R)-10,19-diethyl-19-hydroxy-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-6-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride?

The IUPAC name of [(19R)-10,19-diethyl-19-hydroxy-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-6-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride (CID 163197393) is [(19R)-10,19-diethyl-19-hydroxy-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-6-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride.

What is the SMILES notation for [(19R)-10,19-diethyl-19-hydroxy-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-6-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride?

The canonical SMILES for [(19R)-10,19-diethyl-19-hydroxy-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-6-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride is CCc1c2c(nc3cc(OC(=O)N4CCC(N5CCCCC5)CC4)ccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CC.Cl.

What is the InChIKey of [(19R)-10,19-diethyl-19-hydroxy-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-6-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride?

The InChIKey is WKPZKRWOIZKCDN-MGDILKBHSA-N. The full InChI is InChI=1S/C33H38N4O6.ClH/c1-3-22-23-9-8-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)16-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H/t33-;/m1./s1.

What are the key properties of [(19R)-10,19-diethyl-19-hydroxy-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-6-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride?

[(19R)-10,19-diethyl-19-hydroxy-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-6-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride has a molecular weight of 623.15 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(19R)-10,19-diethyl-19-hydroxy-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-6-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 163197393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).