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

C20H30N4O2 — CID 57237156

IUPAC3-[(6aR,10aR)-1-hydroxy-7-methyl-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NN1CC2C[C@@H]3[C@H](CCCN3C)c3c(O)ccc1c32
InChIInChI=1S/C20H30N4O2/c1-4-23(5-2)20(26)21-24-12-13-11-16-14(7-6-10-22(16)3)19-17(25)9-8-15(24)18(13)19/h8-9,13-14,16,25H,4-7,10-12H2,1-3H3,(H,21,26)/t13?,14-,16+/m0/s1
InChIKeyXLWRCHQFPYHZSZ-JGKCFBKVSA-N
MW358.49 g/mol
LogP2.84
Rot. Bonds3

About 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

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 (PubChem CID 57237156) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(6aR,10aR)-1-hydroxy-7-methyl-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
PubChem CID57237156
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name3-[(6aR,10aR)-1-hydroxy-7-methyl-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NN1CC2C[C@@H]3[C@H](CCCN3C)c3c(O)ccc1c32
InChIInChI=1S/C20H30N4O2/c1-4-23(5-2)20(26)21-24-12-13-11-16-14(7-6-10-22(16)3)19-17(25)9-8-15(24)18(13)19/h8-9,13-14,16,25H,4-7,10-12H2,1-3H3,(H,21,26)/t13?,14-,16+/m0/s1
InChIKeyXLWRCHQFPYHZSZ-JGKCFBKVSA-N
XLogP2.84
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
3-[(6aR,9S,10aR)-4-acetyl-7-methyl-1-nitro-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 86742349
(5aS,6aS,10aR)-4,7-dimethyl-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinoline
CID 12041429
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
4-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-10-ol
CID 14151605
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
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
N-[[4-(diethylcarbamoyl)phenyl]methyl]-2-(1-methylpyrrolidin-2-yl)pyrrolidine-1-carboxamide
CID 136525157
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
(4aS,10bR)-4,10-dimethyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-ol
CID 14450375
N,N-diethyl-1-methylpyrrolidine-2-carboxamide
CID 21365849

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)C(=O)NN1CC2C[C@@H]3[C@H](CCCN3C)c3c(O)ccc1c32.
What is the InChIKey of 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?
The InChIKey is XLWRCHQFPYHZSZ-JGKCFBKVSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-4-23(5-2)20(26)21-24-12-13-11-16-14(7-6-10-22(16)3)19-17(25)9-8-15(24)18(13)19/h8-9,13-14,16,25H,4-7,10-12H2,1-3H3,(H,21,26)/t13?,14-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 358.49 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57237156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).