N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-4-piperidin-1-ylcyclohexane-1-carboxamide

C32H36N4O5 — CID 157036724

About N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-4-piperidin-1-ylcyclohexane-1-carboxamide

N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-4-piperidin-1-ylcyclohexane-1-carboxamide (PubChem CID 157036724) has the molecular formula C32H36N4O5 and a molecular weight of 556.66 g/mol. Its IUPAC name is N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-4-piperidin-1-ylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-4-piperidin-1-ylcyclohexane-1-carboxamide
• PubChem CID: 157036724
• Molecular Formula: C32H36N4O5
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.27
• IUPAC Name: N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-4-piperidin-1-ylcyclohexane-1-carboxamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(NC(=O)C4CCC(N5CCCCC5)CC4)ccc3nc2-1
• InChI: InChI=1S/C32H36N4O5/c1-2-32(40)25-16-27-28-21(17-36(27)30(38)24(25)18-41-31(32)39)14-20-15-22(8-11-26(20)34-28)33-29(37)19-6-9-23(10-7-19)35-12-4-3-5-13-35/h8,11,14-16,19,23,40H,2-7,9-10,12-13,17-18H2,1H3,(H,33,37)/t19?,23?,32-/m0/s1
• InChIKey: JVBGDAMCENZJIP-WUSRDVMISA-N
• XLogP: 4.06
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-4-piperidin-1-ylcyclohexane-1-carboxamide?

The IUPAC name of N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-4-piperidin-1-ylcyclohexane-1-carboxamide (CID 157036724) is N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-4-piperidin-1-ylcyclohexane-1-carboxamide.

What is the SMILES notation for N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-4-piperidin-1-ylcyclohexane-1-carboxamide?

The canonical SMILES for N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-4-piperidin-1-ylcyclohexane-1-carboxamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(NC(=O)C4CCC(N5CCCCC5)CC4)ccc3nc2-1.

What is the InChIKey of N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-4-piperidin-1-ylcyclohexane-1-carboxamide?

The InChIKey is JVBGDAMCENZJIP-WUSRDVMISA-N. The full InChI is InChI=1S/C32H36N4O5/c1-2-32(40)25-16-27-28-21(17-36(27)30(38)24(25)18-41-31(32)39)14-20-15-22(8-11-26(20)34-28)33-29(37)19-6-9-23(10-7-19)35-12-4-3-5-13-35/h8,11,14-16,19,23,40H,2-7,9-10,12-13,17-18H2,1H3,(H,33,37)/t19?,23?,32-/m0/s1.

What are the key properties of N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-4-piperidin-1-ylcyclohexane-1-carboxamide?

N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-4-piperidin-1-ylcyclohexane-1-carboxamide has a molecular weight of 556.66 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-4-piperidin-1-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 157036724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).