10,19-diethyl-7-hydroxy-19-methoxy-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)-heptaene-14,18-dione;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[3-(1-formylpiperidin-4-yl)propyl]indol-5-yl]urea

C51H57N7O9 — CID 144807603

About 10,19-diethyl-7-hydroxy-19-methoxy-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)-heptaene-14,18-dione;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[3-(1-formylpiperidin-4-yl)propyl]indol-5-yl]urea

10,19-diethyl-7-hydroxy-19-methoxy-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)-heptaene-14,18-dione;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[3-(1-formylpiperidin-4-yl)propyl]indol-5-yl]urea (PubChem CID 144807603) has the molecular formula C51H57N7O9 and a molecular weight of 912.06 g/mol. Its IUPAC name is 10,19-diethyl-7-hydroxy-19-methoxy-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)-heptaene-14,18-dione;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[3-(1-formylpiperidin-4-yl)propyl]indol-5-yl]urea.

Molecular Properties

• Compound Name: 10,19-diethyl-7-hydroxy-19-methoxy-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)-heptaene-14,18-dione;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[3-(1-formylpiperidin-4-yl)propyl]indol-5-yl]urea
• PubChem CID: 144807603
• Molecular Formula: C51H57N7O9
• Molecular Weight: 912.06 g/mol
• Exact Mass: 911.42
• IUPAC Name: 10,19-diethyl-7-hydroxy-19-methoxy-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)-heptaene-14,18-dione;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[3-(1-formylpiperidin-4-yl)propyl]indol-5-yl]urea
• SMILES: CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OC.[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCCC2CCN(C=O)CC2)c1
• InChI: InChI=1S/C28H35N5O4.C23H22N2O5/c1-18(2)22-15-23(26(36)16-25(22)35)27(29)33(28(30)37)21-5-6-24-20(14-21)9-13-32(24)10-3-4-19-7-11-31(17-34)12-8-19;1-4-13-14-8-12(26)6-7-18(14)24-20-15(13)10-25-19(20)9-17-16(21(25)27)11-30-22(28)23(17,5-2)29-3/h5-6,9,13-19,29,35-36H,3-4,7-8,10-12H2,1-2H3,(H2,30,37);6-9,26H,4-5,10-11H2,1-3H3/b29-27+
• InChIKey: GNEPKTMJSLRDHQ-HEKQOYCRSA-N
• XLogP: 7.74
• TPSA: 226.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.06
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,19-diethyl-7-hydroxy-19-methoxy-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)-heptaene-14,18-dione;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[3-(1-formylpiperidin-4-yl)propyl]indol-5-yl]urea?

The IUPAC name of 10,19-diethyl-7-hydroxy-19-methoxy-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)-heptaene-14,18-dione;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[3-(1-formylpiperidin-4-yl)propyl]indol-5-yl]urea (CID 144807603) is 10,19-diethyl-7-hydroxy-19-methoxy-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)-heptaene-14,18-dione;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[3-(1-formylpiperidin-4-yl)propyl]indol-5-yl]urea.

What is the SMILES notation for 10,19-diethyl-7-hydroxy-19-methoxy-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)-heptaene-14,18-dione;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[3-(1-formylpiperidin-4-yl)propyl]indol-5-yl]urea?

The canonical SMILES for 10,19-diethyl-7-hydroxy-19-methoxy-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)-heptaene-14,18-dione;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[3-(1-formylpiperidin-4-yl)propyl]indol-5-yl]urea is CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OC.[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCCC2CCN(C=O)CC2)c1.

What is the InChIKey of 10,19-diethyl-7-hydroxy-19-methoxy-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)-heptaene-14,18-dione;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[3-(1-formylpiperidin-4-yl)propyl]indol-5-yl]urea?

The InChIKey is GNEPKTMJSLRDHQ-HEKQOYCRSA-N. The full InChI is InChI=1S/C28H35N5O4.C23H22N2O5/c1-18(2)22-15-23(26(36)16-25(22)35)27(29)33(28(30)37)21-5-6-24-20(14-21)9-13-32(24)10-3-4-19-7-11-31(17-34)12-8-19;1-4-13-14-8-12(26)6-7-18(14)24-20-15(13)10-25-19(20)9-17-16(21(25)27)11-30-22(28)23(17,5-2)29-3/h5-6,9,13-19,29,35-36H,3-4,7-8,10-12H2,1-2H3,(H2,30,37);6-9,26H,4-5,10-11H2,1-3H3/b29-27+;.

What are the key properties of 10,19-diethyl-7-hydroxy-19-methoxy-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)-heptaene-14,18-dione;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[3-(1-formylpiperidin-4-yl)propyl]indol-5-yl]urea?

10,19-diethyl-7-hydroxy-19-methoxy-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)-heptaene-14,18-dione;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[3-(1-formylpiperidin-4-yl)propyl]indol-5-yl]urea has a molecular weight of 912.06 g/mol, XLogP of 7.74, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 10,19-diethyl-7-hydroxy-19-methoxy-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)-heptaene-14,18-dione;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[3-(1-formylpiperidin-4-yl)propyl]indol-5-yl]urea is sourced from PubChem (CID 144807603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).