3-[(6aR,10aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;2,3-dihydroxybutanedioic acid

C24H36N4O7 — CID 70409618

IUPAC3-[(6aR,10aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;2,3-dihydroxybutanedioic acid
SMILESCCN(CC)C(=O)NN1CC2C[C@@H]3[C@H](CCCN3C)c3cccc1c32.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C20H30N4O.C4H6O6/c1-4-23(5-2)20(25)21-24-13-14-12-18-15(9-7-11-22(18)3)16-8-6-10-17(24)19(14)16;5-1(3(7)8)2(6)4(9)10/h6,8,10,14-15,18H,4-5,7,9,11-13H2,1-3H3,(H,21,25);1-2,5-6H,(H,7,8)(H,9,10)/t14?,15-,18-;/m1./s1
InChIKeyBMNSRESHIBXOCX-RHFNFTDCSA-N
MW492.57 g/mol
LogP1.02
Rot. Bonds6

About 3-[(6aR,10aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;2,3-dihydroxybutanedioic acid

3-[(6aR,10aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;2,3-dihydroxybutanedioic acid (PubChem CID 70409618) has the molecular formula C24H36N4O7 and a molecular weight of 492.57 g/mol. Its IUPAC name is 3-[(6aR,10aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name3-[(6aR,10aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;2,3-dihydroxybutanedioic acid
PubChem CID70409618
Molecular FormulaC24H36N4O7
Molecular Weight492.57 g/mol
Exact Mass492.26
IUPAC Name3-[(6aR,10aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;2,3-dihydroxybutanedioic acid
SMILESCCN(CC)C(=O)NN1CC2C[C@@H]3[C@H](CCCN3C)c3cccc1c32.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C20H30N4O.C4H6O6/c1-4-23(5-2)20(25)21-24-13-14-12-18-15(9-7-11-22(18)3)16-8-6-10-17(24)19(14)16;5-1(3(7)8)2(6)4(9)10/h6,8,10,14-15,18H,4-5,7,9,11-13H2,1-3H3,(H,21,25);1-2,5-6H,(H,7,8)(H,9,10)/t14?,15-,18-;/m1./s1
InChIKeyBMNSRESHIBXOCX-RHFNFTDCSA-N
XLogP1.02
TPSA153.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 51.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-[(6aR,10aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;2,3-dihydroxybutanedioic acid with MolForge

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Related Compounds

3-[(6aR,10aR)-1-hydroxy-7-methyl-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57237156
(5aS,6aS,10aR)-4,7-dimethyl-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinoline
CID 12041429
3-[(6aR,10aR)-7-methyl-5-(2-phenylethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 56979836
3-[(6aR,10aR)-5-(1-hydroxypropyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57284103
3-[(6aR,10aR)-5,7-dipropyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57201760
3-[(6aR,10aR)-5,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57307435
3-[(6aR,10aR)-5-(2-hydroxypropan-2-yl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57147787
3-[(6aR,10aR)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57115425
3-[(6aR,10aR)-2-bromo-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57091130
3-[(6aR,9S,10aR)-2-chloro-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 131716093
3-[(6aR,10aR)-2-[(dimethylamino)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57301173
2-methyl-3-[methyl-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)carbamoyl]amino]propanoic acid
CID 122016764

Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,10aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;2,3-dihydroxybutanedioic acid?
The IUPAC name of 3-[(6aR,10aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;2,3-dihydroxybutanedioic acid (CID 70409618) is 3-[(6aR,10aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 3-[(6aR,10aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 3-[(6aR,10aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;2,3-dihydroxybutanedioic acid is CCN(CC)C(=O)NN1CC2C[C@@H]3[C@H](CCCN3C)c3cccc1c32.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 3-[(6aR,10aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;2,3-dihydroxybutanedioic acid?
The InChIKey is BMNSRESHIBXOCX-RHFNFTDCSA-N. The full InChI is InChI=1S/C20H30N4O.C4H6O6/c1-4-23(5-2)20(25)21-24-13-14-12-18-15(9-7-11-22(18)3)16-8-6-10-17(24)19(14)16;5-1(3(7)8)2(6)4(9)10/h6,8,10,14-15,18H,4-5,7,9,11-13H2,1-3H3,(H,21,25);1-2,5-6H,(H,7,8)(H,9,10)/t14?,15-,18-;/m1./s1.
What are the key properties of 3-[(6aR,10aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;2,3-dihydroxybutanedioic acid?
3-[(6aR,10aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;2,3-dihydroxybutanedioic acid has a molecular weight of 492.57 g/mol, XLogP of 1.02, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,10aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 70409618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).