3-[(6aR,9S,10aR)-7-methyl-4-[[2,4,5-tris[[(6aR,9S,10aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methyl]phenyl]methyl]-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea

About 3-[(6aR,9S,10aR)-7-methyl-4-[[2,4,5-tris[[(6aR,9S,10aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methyl]phenyl]methyl]-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea

3-[(6aR,9S,10aR)-7-methyl-4-[[2,4,5-tris[[(6aR,9S,10aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methyl]phenyl]methyl]-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (PubChem CID 11818950) has the molecular formula C90H118N16O4 and a molecular weight of 1488.04 g/mol. Its IUPAC name is 3-[(6aR,9S,10aR)-7-methyl-4-[[2,4,5-tris[[(6aR,9S,10aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methyl]phenyl]methyl]-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea.

Molecular Properties

Compound Name	3-[(6aR,9S,10aR)-7-methyl-4-[[2,4,5-tris[[(6aR,9S,10aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methyl]phenyl]methyl]-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
PubChem CID	11818950
Molecular Formula	C90H118N16O4
Molecular Weight	1488.04 g/mol
Exact Mass	1486.95
IUPAC Name	3-[(6aR,9S,10aR)-7-methyl-4-[[2,4,5-tris[[(6aR,9S,10aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methyl]phenyl]methyl]-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILES	CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4c3c(cn4Cc3cc(Cn4cc5c6c(cccc64)[C@H]4C[C@H](NC(=O)N(CC)CC)CN(C)[C@@H]4C5)c(Cn4cc5c6c(cccc64)[C@H]4C[C@H](NC(=O)N(CC)CC)CN(C)[C@@H]4C5)cc3Cn3cc4c5c(cccc53)[C@H]3C[C@H](NC(=O)N(CC)CC)CN(C)[C@@H]3C4)C[C@H]2N(C)C1
InChI	InChI=1S/C90H118N16O4/c1-13-99(14-2)87(107)91-63-39-71-67-25-21-29-75-83(67)59(35-79(71)95(9)51-63)47-103(75)43-55-33-57(45-105-49-61-37-81-73(69-27-23-31-77(105)85(61)69)41-65(53-97(81)11)93-89(109)101(17-5)18-6)58(46-106-50-62-38-82-74(70-28-24-32-78(106)86(62)70)42-66(54-98(82)12)94-90(110)102(19-7)20-8)34-56(55)44-104-48-60-36-80-72(68-26-22-30-76(104)84(60)68)40-64(52-96(80)10)92-88(108)100(15-3)16-4/h21-34,47-50,63-66,71-74,79-82H,13-20,35-46,51-54H2,1-12H3,(H,91,107)(H,92,108)(H,93,109)(H,94,110)/t63-,64-,65-,66-,71+,72+,73+,74+,79+,80+,81+,82+/m0/s1
InChIKey	NQARMCLWAIGQPQ-SHELVCKXSA-N
XLogP	12.75
TPSA	162.04 Å²
H-Bond Donors	4
H-Bond Acceptors	12
Rotatable Bonds	20
Heavy Atoms	110
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1488.04
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,9S,10aR)-7-methyl-4-[[2,4,5-tris[[(6aR,9S,10aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methyl]phenyl]methyl]-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?

The IUPAC name of 3-[(6aR,9S,10aR)-7-methyl-4-[[2,4,5-tris[[(6aR,9S,10aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methyl]phenyl]methyl]-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (CID 11818950) is 3-[(6aR,9S,10aR)-7-methyl-4-[[2,4,5-tris[[(6aR,9S,10aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methyl]phenyl]methyl]-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea.

What is the SMILES notation for 3-[(6aR,9S,10aR)-7-methyl-4-[[2,4,5-tris[[(6aR,9S,10aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methyl]phenyl]methyl]-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?

The canonical SMILES for 3-[(6aR,9S,10aR)-7-methyl-4-[[2,4,5-tris[[(6aR,9S,10aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methyl]phenyl]methyl]-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4c3c(cn4Cc3cc(Cn4cc5c6c(cccc64)[C@H]4C[C@H](NC(=O)N(CC)CC)CN(C)[C@@H]4C5)c(Cn4cc5c6c(cccc64)[C@H]4C[C@H](NC(=O)N(CC)CC)CN(C)[C@@H]4C5)cc3Cn3cc4c5c(cccc53)[C@H]3C[C@H](NC(=O)N(CC)CC)CN(C)[C@@H]3C4)C[C@H]2N(C)C1.

What is the InChIKey of 3-[(6aR,9S,10aR)-7-methyl-4-[[2,4,5-tris[[(6aR,9S,10aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methyl]phenyl]methyl]-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?

The InChIKey is NQARMCLWAIGQPQ-SHELVCKXSA-N. The full InChI is InChI=1S/C90H118N16O4/c1-13-99(14-2)87(107)91-63-39-71-67-25-21-29-75-83(67)59(35-79(71)95(9)51-63)47-103(75)43-55-33-57(45-105-49-61-37-81-73(69-27-23-31-77(105)85(61)69)41-65(53-97(81)11)93-89(109)101(17-5)18-6)58(46-106-50-62-38-82-74(70-28-24-32-78(106)86(62)70)42-66(54-98(82)12)94-90(110)102(19-7)20-8)34-56(55)44-104-48-60-36-80-72(68-26-22-30-76(104)84(60)68)40-64(52-96(80)10)92-88(108)100(15-3)16-4/h21-34,47-50,63-66,71-74,79-82H,13-20,35-46,51-54H2,1-12H3,(H,91,107)(H,92,108)(H,93,109)(H,94,110)/t63-,64-,65-,66-,71+,72+,73+,74+,79+,80+,81+,82+/m0/s1.

What are the key properties of 3-[(6aR,9S,10aR)-7-methyl-4-[[2,4,5-tris[[(6aR,9S,10aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methyl]phenyl]methyl]-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?

Where does this data come from?

All data for 3-[(6aR,9S,10aR)-7-methyl-4-[[2,4,5-tris[[(6aR,9S,10aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methyl]phenyl]methyl]-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is sourced from PubChem (CID 11818950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).