(10,19-diethyl-14,18-dioxo-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) 4-piperidin-1-ylpiperidine-1-carboxylate

C36H44N4O6 — CID 146822641

About (10,19-diethyl-14,18-dioxo-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) 4-piperidin-1-ylpiperidine-1-carboxylate

(10,19-diethyl-14,18-dioxo-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) 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 146822641) has the molecular formula C36H44N4O6 and a molecular weight of 628.77 g/mol. Its IUPAC name is (10,19-diethyl-14,18-dioxo-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) 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: (10,19-diethyl-14,18-dioxo-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) 4-piperidin-1-ylpiperidine-1-carboxylate
• PubChem CID: 146822641
• Molecular Formula: C36H44N4O6
• Molecular Weight: 628.77 g/mol
• Exact Mass: 628.33
• IUPAC Name: (10,19-diethyl-14,18-dioxo-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) 4-piperidin-1-ylpiperidine-1-carboxylate
• SMILES: CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OC(C)C
• InChI: InChI=1S/C36H44N4O6/c1-5-25-26-18-24(45-35(43)39-16-12-23(13-17-39)38-14-8-7-9-15-38)10-11-30(26)37-32-27(25)20-40-31(32)19-29-28(33(40)41)21-44-34(42)36(29,6-2)46-22(3)4/h10-11,18-19,22-23H,5-9,12-17,20-21H2,1-4H3
• InChIKey: SCILFEFJHFJKKS-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 103.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.77
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (10,19-diethyl-14,18-dioxo-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) 4-piperidin-1-ylpiperidine-1-carboxylate?

The IUPAC name of (10,19-diethyl-14,18-dioxo-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) 4-piperidin-1-ylpiperidine-1-carboxylate (CID 146822641) is (10,19-diethyl-14,18-dioxo-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) 4-piperidin-1-ylpiperidine-1-carboxylate.

What is the SMILES notation for (10,19-diethyl-14,18-dioxo-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) 4-piperidin-1-ylpiperidine-1-carboxylate?

The canonical SMILES for (10,19-diethyl-14,18-dioxo-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) 4-piperidin-1-ylpiperidine-1-carboxylate is CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OC(C)C.

What is the InChIKey of (10,19-diethyl-14,18-dioxo-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) 4-piperidin-1-ylpiperidine-1-carboxylate?

The InChIKey is SCILFEFJHFJKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O6/c1-5-25-26-18-24(45-35(43)39-16-12-23(13-17-39)38-14-8-7-9-15-38)10-11-30(26)37-32-27(25)20-40-31(32)19-29-28(33(40)41)21-44-34(42)36(29,6-2)46-22(3)4/h10-11,18-19,22-23H,5-9,12-17,20-21H2,1-4H3.

What are the key properties of (10,19-diethyl-14,18-dioxo-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) 4-piperidin-1-ylpiperidine-1-carboxylate?

(10,19-diethyl-14,18-dioxo-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) 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 628.77 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10,19-diethyl-14,18-dioxo-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) 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 146822641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).