(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-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-1-carboxylate

C37H45N3O8 — CID 89001766

About (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-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-1-carboxylate

(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-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-1-carboxylate (PubChem CID 89001766) has the molecular formula C37H45N3O8 and a molecular weight of 659.78 g/mol. Its IUPAC name is (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-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (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-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-1-carboxylate
• PubChem CID: 89001766
• Molecular Formula: C37H45N3O8
• Molecular Weight: 659.78 g/mol
• Exact Mass: 659.32
• IUPAC Name: (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-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-1-carboxylate
• SMILES: CCc1c2c(nc3ccc(OC(=O)N4CCC(CCC(C)C(=O)OC(C)(C)C)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
• InChI: InChI=1S/C37H45N3O8/c1-7-24-25-17-23(47-35(44)39-15-13-22(14-16-39)10-9-21(3)33(42)48-36(4,5)6)11-12-29(25)38-31-26(24)19-40-30(31)18-28-27(32(40)41)20-46-34(43)37(28,45)8-2/h11-12,17-18,21-22,45H,7-10,13-16,19-20H2,1-6H3
• InChIKey: XYWJKCQFVUZQQC-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 137.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.78
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (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-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-1-carboxylate?

The IUPAC name of (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-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-1-carboxylate (CID 89001766) is (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-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-1-carboxylate.

What is the SMILES notation for (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-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-1-carboxylate?

The canonical SMILES for (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-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-1-carboxylate is CCc1c2c(nc3ccc(OC(=O)N4CCC(CCC(C)C(=O)OC(C)(C)C)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC.

What is the InChIKey of (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-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-1-carboxylate?

The InChIKey is XYWJKCQFVUZQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O8/c1-7-24-25-17-23(47-35(44)39-15-13-22(14-16-39)10-9-21(3)33(42)48-36(4,5)6)11-12-29(25)38-31-26(24)19-40-30(31)18-28-27(32(40)41)20-46-34(43)37(28,45)8-2/h11-12,17-18,21-22,45H,7-10,13-16,19-20H2,1-6H3.

What are the key properties of (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-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-1-carboxylate?

(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-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-1-carboxylate has a molecular weight of 659.78 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-1-carboxylate is sourced from PubChem (CID 89001766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).