1-[1-[10b-[1-[5-[3,11-dihydroxy-15-methoxy-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]pyrrole-2,5-dione

C65H73N3O11 — CID 162827926

About 1-[1-[10b-[1-[5-[3,11-dihydroxy-15-methoxy-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]pyrrole-2,5-dione

1-[1-[10b-[1-[5-[3,11-dihydroxy-15-methoxy-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]pyrrole-2,5-dione (PubChem CID 162827926) has the molecular formula C65H73N3O11 and a molecular weight of 1072.31 g/mol. Its IUPAC name is 1-[1-[10b-[1-[5-[3,11-dihydroxy-15-methoxy-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]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[1-[10b-[1-[5-[3,11-dihydroxy-15-methoxy-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]pyrrole-2,5-dione
• PubChem CID: 162827926
• Molecular Formula: C65H73N3O11
• Molecular Weight: 1072.31 g/mol
• Exact Mass: 1071.52
• IUPAC Name: 1-[1-[10b-[1-[5-[3,11-dihydroxy-15-methoxy-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]pyrrole-2,5-dione
• SMILES: COc1cc(C2COc3cc4c5c(c3C2O)CCc2c(OC)cc(OC36CCCCC3CCC(C)N6)c(c2-5)C(O)N4)cc(OCC(CO)C23c4c5cccc4C=CC2C(C2(N4C(=O)C=CC4=O)CCCCC2)CCC3C=C5)c1O
• InChI: InChI=1S/C65H73N3O11/c1-35-13-16-39-12-5-8-27-64(39,67-35)79-50-31-48(75-2)42-19-20-43-55-47(66-62(74)58(50)57(42)55)30-49-56(43)60(72)44(34-78-49)38-28-51(76-3)61(73)52(29-38)77-33-41(32-69)65-40-17-14-36-10-9-11-37(59(36)65)15-21-46(65)45(22-18-40)63(25-6-4-7-26-63)68-53(70)23-24-54(68)71/h9-11,14-15,17,21,23-24,28-31,35,39-41,44-46,60,62,66-67,69,72-74H,4-8,12-13,16,18-20,22,25-27,32-34H2,1-3H3
• InChIKey: RUFIKOCGZLJYSW-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 188.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1072.31
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[10b-[1-[5-[3,11-dihydroxy-15-methoxy-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]pyrrole-2,5-dione?

The IUPAC name of 1-[1-[10b-[1-[5-[3,11-dihydroxy-15-methoxy-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]pyrrole-2,5-dione (CID 162827926) is 1-[1-[10b-[1-[5-[3,11-dihydroxy-15-methoxy-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]pyrrole-2,5-dione.

What is the SMILES notation for 1-[1-[10b-[1-[5-[3,11-dihydroxy-15-methoxy-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]pyrrole-2,5-dione?

The canonical SMILES for 1-[1-[10b-[1-[5-[3,11-dihydroxy-15-methoxy-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]pyrrole-2,5-dione is COc1cc(C2COc3cc4c5c(c3C2O)CCc2c(OC)cc(OC36CCCCC3CCC(C)N6)c(c2-5)C(O)N4)cc(OCC(CO)C23c4c5cccc4C=CC2C(C2(N4C(=O)C=CC4=O)CCCCC2)CCC3C=C5)c1O.

What is the InChIKey of 1-[1-[10b-[1-[5-[3,11-dihydroxy-15-methoxy-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]pyrrole-2,5-dione?

The InChIKey is RUFIKOCGZLJYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H73N3O11/c1-35-13-16-39-12-5-8-27-64(39,67-35)79-50-31-48(75-2)42-19-20-43-55-47(66-62(74)58(50)57(42)55)30-49-56(43)60(72)44(34-78-49)38-28-51(76-3)61(73)52(29-38)77-33-41(32-69)65-40-17-14-36-10-9-11-37(59(36)65)15-21-46(65)45(22-18-40)63(25-6-4-7-26-63)68-53(70)23-24-54(68)71/h9-11,14-15,17,21,23-24,28-31,35,39-41,44-46,60,62,66-67,69,72-74H,4-8,12-13,16,18-20,22,25-27,32-34H2,1-3H3.

What are the key properties of 1-[1-[10b-[1-[5-[3,11-dihydroxy-15-methoxy-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]pyrrole-2,5-dione?

1-[1-[10b-[1-[5-[3,11-dihydroxy-15-methoxy-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]pyrrole-2,5-dione has a molecular weight of 1072.31 g/mol, XLogP of 10.09, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[10b-[1-[5-[3,11-dihydroxy-15-methoxy-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]pyrrole-2,5-dione is sourced from PubChem (CID 162827926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).