[(19S)-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-7-yl] 4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-hydroxypiperidine-1-carboxylate

C33H38N4O7 — CID 71749048

About [(19S)-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-7-yl] 4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-hydroxypiperidine-1-carboxylate

[(19S)-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-7-yl] 4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-hydroxypiperidine-1-carboxylate (PubChem CID 71749048) has the molecular formula C33H38N4O7 and a molecular weight of 612.75 g/mol. Its IUPAC name is [(19S)-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-7-yl] 4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(19S)-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-7-yl] 4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-hydroxypiperidine-1-carboxylate
• PubChem CID: 71749048
• Molecular Formula: C33H38N4O7
• Molecular Weight: 612.75 g/mol
• Exact Mass: 612.34
• IUPAC Name: [(19S)-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-7-yl] 4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-hydroxypiperidine-1-carboxylate
• SMILES: [2H]C1([2H])N(C2CCN(C(=O)Oc3ccc4nc5c(c(CC)c4c3)Cn3c-5cc4c(c3=O)COC(=O)[C@]4(O)CC)C(O)C2)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
• InChI: InChI=1S/C33H38N4O7/c1-3-21-22-15-20(44-32(41)36-13-10-19(14-28(36)38)35-11-6-5-7-12-35)8-9-26(22)34-29-23(21)17-37-27(29)16-25-24(30(37)39)18-43-31(40)33(25,42)4-2/h8-9,15-16,19,28,38,42H,3-7,10-14,17-18H2,1-2H3/t19?,28?,33-/m0/s1/i5D2,6D2,7D2,11D2,12D2
• InChIKey: DDBHYRUFETXXKP-YDCAFJPWSA-N
• XLogP: 3.41
• TPSA: 134.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.75
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(19S)-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-7-yl] 4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-hydroxypiperidine-1-carboxylate?

The IUPAC name of [(19S)-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-7-yl] 4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-hydroxypiperidine-1-carboxylate (CID 71749048) is [(19S)-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-7-yl] 4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-hydroxypiperidine-1-carboxylate.

What is the SMILES notation for [(19S)-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-7-yl] 4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-hydroxypiperidine-1-carboxylate?

The canonical SMILES for [(19S)-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-7-yl] 4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-hydroxypiperidine-1-carboxylate is [2H]C1([2H])N(C2CCN(C(=O)Oc3ccc4nc5c(c(CC)c4c3)Cn3c-5cc4c(c3=O)COC(=O)[C@]4(O)CC)C(O)C2)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].

What is the InChIKey of [(19S)-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-7-yl] 4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-hydroxypiperidine-1-carboxylate?

The InChIKey is DDBHYRUFETXXKP-YDCAFJPWSA-N. The full InChI is InChI=1S/C33H38N4O7/c1-3-21-22-15-20(44-32(41)36-13-10-19(14-28(36)38)35-11-6-5-7-12-35)8-9-26(22)34-29-23(21)17-37-27(29)16-25-24(30(37)39)18-43-31(40)33(25,42)4-2/h8-9,15-16,19,28,38,42H,3-7,10-14,17-18H2,1-2H3/t19?,28?,33-/m0/s1/i5D2,6D2,7D2,11D2,12D2.

What are the key properties of [(19S)-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-7-yl] 4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-hydroxypiperidine-1-carboxylate?

[(19S)-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-7-yl] 4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-hydroxypiperidine-1-carboxylate has a molecular weight of 612.75 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-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-7-yl] 4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 71749048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).