1-[1-[10b-[1-[5-[3,11-dihydroxy-15-[2-(methylamino)ethoxy]-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-2,3,3a,10a-tetrahydro-1H-pyren-1-yl]cyclohexyl]-3-(methylaminomethyl)pyrrole-2,5-dione

C69H83N5O11 — CID 162831076

About 1-[1-[10b-[1-[5-[3,11-dihydroxy-15-[2-(methylamino)ethoxy]-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-2,3,3a,10a-tetrahydro-1H-pyren-1-yl]cyclohexyl]-3-(methylaminomethyl)pyrrole-2,5-dione

1-[1-[10b-[1-[5-[3,11-dihydroxy-15-[2-(methylamino)ethoxy]-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-2,3,3a,10a-tetrahydro-1H-pyren-1-yl]cyclohexyl]-3-(methylaminomethyl)pyrrole-2,5-dione (PubChem CID 162831076) has the molecular formula C69H83N5O11 and a molecular weight of 1158.45 g/mol. Its IUPAC name is 1-[1-[10b-[1-[5-[3,11-dihydroxy-15-[2-(methylamino)ethoxy]-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-2,3,3a,10a-tetrahydro-1H-pyren-1-yl]cyclohexyl]-3-(methylaminomethyl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[1-[10b-[1-[5-[3,11-dihydroxy-15-[2-(methylamino)ethoxy]-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-2,3,3a,10a-tetrahydro-1H-pyren-1-yl]cyclohexyl]-3-(methylaminomethyl)pyrrole-2,5-dione
• PubChem CID: 162831076
• Molecular Formula: C69H83N5O11
• Molecular Weight: 1158.45 g/mol
• Exact Mass: 1157.61
• IUPAC Name: 1-[1-[10b-[1-[5-[3,11-dihydroxy-15-[2-(methylamino)ethoxy]-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-2,3,3a,10a-tetrahydro-1H-pyren-1-yl]cyclohexyl]-3-(methylaminomethyl)pyrrole-2,5-dione
• SMILES: CNCCOc1cc(OC23CCCCC2CCC(C)N3)c2c3c1CCc1c-3c(cc3c1C(O)C(c1cc(OC)c(O)c(OCC(CO)C45c6c7cccc6C=CC4C(C4(N6C(=O)C=C(CNC)C6=O)CCCCC4)CCC5C=C7)c1)CO3)NC2O
• InChI: InChI=1S/C69H83N5O11/c1-38-14-17-43-13-6-9-26-68(43,73-38)85-54-33-52(82-28-27-70-2)46-20-21-47-58-51(72-65(79)61(54)60(46)58)32-53-59(47)63(77)48(37-84-53)41-29-55(81-4)64(78)56(30-41)83-36-45(35-75)69-44-18-15-39-11-10-12-40(62(39)69)16-22-50(69)49(23-19-44)67(24-7-5-8-25-67)74-57(76)31-42(34-71-3)66(74)80/h10-12,15-16,18,22,29-33,38,43-45,48-50,63,65,70-73,75,77-79H,5-9,13-14,17,19-21,23-28,34-37H2,1-4H3
• InChIKey: JQJGCZQISAYWMY-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 212.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1158.45
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[10b-[1-[5-[3,11-dihydroxy-15-[2-(methylamino)ethoxy]-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-2,3,3a,10a-tetrahydro-1H-pyren-1-yl]cyclohexyl]-3-(methylaminomethyl)pyrrole-2,5-dione?

The IUPAC name of 1-[1-[10b-[1-[5-[3,11-dihydroxy-15-[2-(methylamino)ethoxy]-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-2,3,3a,10a-tetrahydro-1H-pyren-1-yl]cyclohexyl]-3-(methylaminomethyl)pyrrole-2,5-dione (CID 162831076) is 1-[1-[10b-[1-[5-[3,11-dihydroxy-15-[2-(methylamino)ethoxy]-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-2,3,3a,10a-tetrahydro-1H-pyren-1-yl]cyclohexyl]-3-(methylaminomethyl)pyrrole-2,5-dione.

What is the SMILES notation for 1-[1-[10b-[1-[5-[3,11-dihydroxy-15-[2-(methylamino)ethoxy]-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-2,3,3a,10a-tetrahydro-1H-pyren-1-yl]cyclohexyl]-3-(methylaminomethyl)pyrrole-2,5-dione?

The canonical SMILES for 1-[1-[10b-[1-[5-[3,11-dihydroxy-15-[2-(methylamino)ethoxy]-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-2,3,3a,10a-tetrahydro-1H-pyren-1-yl]cyclohexyl]-3-(methylaminomethyl)pyrrole-2,5-dione is CNCCOc1cc(OC23CCCCC2CCC(C)N3)c2c3c1CCc1c-3c(cc3c1C(O)C(c1cc(OC)c(O)c(OCC(CO)C45c6c7cccc6C=CC4C(C4(N6C(=O)C=C(CNC)C6=O)CCCCC4)CCC5C=C7)c1)CO3)NC2O.

What is the InChIKey of 1-[1-[10b-[1-[5-[3,11-dihydroxy-15-[2-(methylamino)ethoxy]-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-2,3,3a,10a-tetrahydro-1H-pyren-1-yl]cyclohexyl]-3-(methylaminomethyl)pyrrole-2,5-dione?

The InChIKey is JQJGCZQISAYWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H83N5O11/c1-38-14-17-43-13-6-9-26-68(43,73-38)85-54-33-52(82-28-27-70-2)46-20-21-47-58-51(72-65(79)61(54)60(46)58)32-53-59(47)63(77)48(37-84-53)41-29-55(81-4)64(78)56(30-41)83-36-45(35-75)69-44-18-15-39-11-10-12-40(62(39)69)16-22-50(69)49(23-19-44)67(24-7-5-8-25-67)74-57(76)31-42(34-71-3)66(74)80/h10-12,15-16,18,22,29-33,38,43-45,48-50,63,65,70-73,75,77-79H,5-9,13-14,17,19-21,23-28,34-37H2,1-4H3.

What are the key properties of 1-[1-[10b-[1-[5-[3,11-dihydroxy-15-[2-(methylamino)ethoxy]-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-2,3,3a,10a-tetrahydro-1H-pyren-1-yl]cyclohexyl]-3-(methylaminomethyl)pyrrole-2,5-dione?

1-[1-[10b-[1-[5-[3,11-dihydroxy-15-[2-(methylamino)ethoxy]-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-2,3,3a,10a-tetrahydro-1H-pyren-1-yl]cyclohexyl]-3-(methylaminomethyl)pyrrole-2,5-dione has a molecular weight of 1158.45 g/mol, XLogP of 9.27, 17 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[10b-[1-[5-[3,11-dihydroxy-15-[2-(methylamino)ethoxy]-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]-2,3,3a,10a-tetrahydro-1H-pyren-1-yl]cyclohexyl]-3-(methylaminomethyl)pyrrole-2,5-dione is sourced from PubChem (CID 162831076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).