3-[(6aR)-4-[3-[(6aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-2-[1-[(6aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]ethyl]-2-(bromomethyl)butyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea

C67H93BrN12O3 — CID 91610664

About 3-[(6aR)-4-[3-[(6aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-2-[1-[(6aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]ethyl]-2-(bromomethyl)butyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea

3-[(6aR)-4-[3-[(6aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-2-[1-[(6aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]ethyl]-2-(bromomethyl)butyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (PubChem CID 91610664) has the molecular formula C67H93BrN12O3 and a molecular weight of 1194.47 g/mol. Its IUPAC name is 3-[(6aR)-4-[3-[(6aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-2-[1-[(6aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]ethyl]-2-(bromomethyl)butyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea.

Molecular Properties

• Compound Name: 3-[(6aR)-4-[3-[(6aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-2-[1-[(6aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]ethyl]-2-(bromomethyl)butyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
• PubChem CID: 91610664
• Molecular Formula: C67H93BrN12O3
• Molecular Weight: 1194.47 g/mol
• Exact Mass: 1192.67
• IUPAC Name: 3-[(6aR)-4-[3-[(6aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-2-[1-[(6aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]ethyl]-2-(bromomethyl)butyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
• SMILES: CCN(CC)C(=O)NC1CC2c3cccc4c3c(cn4CC(CBr)(C(C)n3cc4c5c(cccc53)C3CC(NC(=O)N(CC)CC)CN(C)[C@@H]3C4)C(C)n3cc4c5c(cccc53)C3CC(NC(=O)N(CC)CC)CN(C)[C@@H]3C4)C[C@H]2N(C)C1
• InChI: InChI=1S/C67H93BrN12O3/c1-12-75(13-2)64(81)69-46-30-52-49-21-18-24-55-61(49)43(27-58(52)72(9)36-46)33-78(55)40-67(39-68,41(7)79-34-44-28-59-53(50-22-19-25-56(79)62(44)50)31-47(37-73(59)10)70-65(82)76(14-3)15-4)42(8)80-35-45-29-60-54(51-23-20-26-57(80)63(45)51)32-48(38-74(60)11)71-66(83)77(16-5)17-6/h18-26,33-35,41-42,46-48,52-54,58-60H,12-17,27-32,36-40H2,1-11H3,(H,69,81)(H,70,82)(H,71,83)/t41?,42?,46?,47?,48?,52?,53?,54?,58-,59-,60-,67?/m1/s1
• InChIKey: MXUMTNXZZPMNEO-UZTVLXIJSA-N
• XLogP: 10.75
• TPSA: 121.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1194.47
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(6aR)-4-[3-[(6aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-2-[1-[(6aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]ethyl]-2-(bromomethyl)butyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (CID 91610664) is 3-[(6aR)-4-[3-[(6aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-2-[1-[(6aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]ethyl]-2-(bromomethyl)butyl]-7-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)-4-[3-[(6aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-2-[1-[(6aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]ethyl]-2-(bromomethyl)butyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?

The canonical SMILES for 3-[(6aR)-4-[3-[(6aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-2-[1-[(6aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]ethyl]-2-(bromomethyl)butyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is CCN(CC)C(=O)NC1CC2c3cccc4c3c(cn4CC(CBr)(C(C)n3cc4c5c(cccc53)C3CC(NC(=O)N(CC)CC)CN(C)[C@@H]3C4)C(C)n3cc4c5c(cccc53)C3CC(NC(=O)N(CC)CC)CN(C)[C@@H]3C4)C[C@H]2N(C)C1.

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

The InChIKey is MXUMTNXZZPMNEO-UZTVLXIJSA-N. The full InChI is InChI=1S/C67H93BrN12O3/c1-12-75(13-2)64(81)69-46-30-52-49-21-18-24-55-61(49)43(27-58(52)72(9)36-46)33-78(55)40-67(39-68,41(7)79-34-44-28-59-53(50-22-19-25-56(79)62(44)50)31-47(37-73(59)10)70-65(82)76(14-3)15-4)42(8)80-35-45-29-60-54(51-23-20-26-57(80)63(45)51)32-48(38-74(60)11)71-66(83)77(16-5)17-6/h18-26,33-35,41-42,46-48,52-54,58-60H,12-17,27-32,36-40H2,1-11H3,(H,69,81)(H,70,82)(H,71,83)/t41?,42?,46?,47?,48?,52?,53?,54?,58-,59-,60-,67?/m1/s1.

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

3-[(6aR)-4-[3-[(6aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-2-[1-[(6aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]ethyl]-2-(bromomethyl)butyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea has a molecular weight of 1194.47 g/mol, XLogP of 10.75, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6aR)-4-[3-[(6aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-2-[1-[(6aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]ethyl]-2-(bromomethyl)butyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is sourced from PubChem (CID 91610664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).