[(19S)-10-ethyl-19-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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

C34H38N4O6 — CID 135189995

About [(19S)-10-ethyl-19-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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

[(19S)-10-ethyl-19-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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 135189995) has the molecular formula C34H38N4O6 and a molecular weight of 598.70 g/mol. Its IUPAC name is [(19S)-10-ethyl-19-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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: [(19S)-10-ethyl-19-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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: 135189995
• Molecular Formula: C34H38N4O6
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.28
• IUPAC Name: [(19S)-10-ethyl-19-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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: C=C(C)[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC(=O)N3CCC(N4CCCCC4)CC3)cc1c2CC
• InChI: InChI=1S/C34H38N4O6/c1-4-23-24-16-22(44-33(41)37-14-10-21(11-15-37)36-12-6-5-7-13-36)8-9-28(24)35-30-25(23)18-38-29(30)17-27-26(31(38)39)19-43-32(40)34(27,42)20(2)3/h8-9,16-17,21,42H,2,4-7,10-15,18-19H2,1,3H3/t34-/m0/s1
• InChIKey: FWTPYLPFTFXXNU-UMSFTDKQSA-N
• XLogP: 4.26
• 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	598.70
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19S)-10-ethyl-19-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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 [(19S)-10-ethyl-19-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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 135189995) is [(19S)-10-ethyl-19-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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 [(19S)-10-ethyl-19-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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 [(19S)-10-ethyl-19-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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 C=C(C)[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC(=O)N3CCC(N4CCCCC4)CC3)cc1c2CC.

What is the InChIKey of [(19S)-10-ethyl-19-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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 FWTPYLPFTFXXNU-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H38N4O6/c1-4-23-24-16-22(44-33(41)37-14-10-21(11-15-37)36-12-6-5-7-13-36)8-9-28(24)35-30-25(23)18-38-29(30)17-27-26(31(38)39)19-43-32(40)34(27,42)20(2)3/h8-9,16-17,21,42H,2,4-7,10-15,18-19H2,1,3H3/t34-/m0/s1.

What are the key properties of [(19S)-10-ethyl-19-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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?

[(19S)-10-ethyl-19-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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 598.70 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10-ethyl-19-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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 135189995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).