3-[(6aR,10aR)-5-(1-hydroxypropyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea

C25H38N4O2 — CID 57284103

IUPAC3-[(6aR,10aR)-5-(1-hydroxypropyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
SMILESCCCN1CCC[C@@H]2c3cccc4c3c(c(C(O)CC)n4NC(=O)N(CC)CC)C[C@H]21
InChIInChI=1S/C25H38N4O2/c1-5-14-28-15-10-12-17-18-11-9-13-20-23(18)19(16-21(17)28)24(22(30)6-2)29(20)26-25(31)27(7-3)8-4/h9,11,13,17,21-22,30H,5-8,10,12,14-16H2,1-4H3,(H,26,31)/t17-,21-,22?/m1/s1
InChIKeyIVZIQIHICKBCLP-WQHYPHNRSA-N
MW426.61 g/mol
LogP4.60
Rot. Bonds7

About 3-[(6aR,10aR)-5-(1-hydroxypropyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea

3-[(6aR,10aR)-5-(1-hydroxypropyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea (PubChem CID 57284103) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 3-[(6aR,10aR)-5-(1-hydroxypropyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(6aR,10aR)-5-(1-hydroxypropyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
PubChem CID57284103
Molecular FormulaC25H38N4O2
Molecular Weight426.61 g/mol
Exact Mass426.30
IUPAC Name3-[(6aR,10aR)-5-(1-hydroxypropyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
SMILESCCCN1CCC[C@@H]2c3cccc4c3c(c(C(O)CC)n4NC(=O)N(CC)CC)C[C@H]21
InChIInChI=1S/C25H38N4O2/c1-5-14-28-15-10-12-17-18-11-9-13-20-23(18)19(16-21(17)28)24(22(30)6-2)29(20)26-25(31)27(7-3)8-4/h9,11,13,17,21-22,30H,5-8,10,12,14-16H2,1-4H3,(H,26,31)/t17-,21-,22?/m1/s1
InChIKeyIVZIQIHICKBCLP-WQHYPHNRSA-N
XLogP4.60
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(6aR,10aR)-5-(1-hydroxypropyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea with MolForge

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Related Compounds

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-(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)-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-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-dimethylurea
CID 57147810
N-[(6aR,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-2-methylpropanamide
CID 57257675
3-[(6aR,10aR)-5-bromo-2-chloro-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57211237
3-[(6aR,10aR)-7-ethyl-5-(morpholin-4-ylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57186554
3-[(6aR,10aR)-7-(cyclopropylmethyl)-5-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57145364
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-(phenylmethoxymethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57115434
methyl (6aR,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate
CID 67885308
N-[(6aR,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]imidazole-1-carboxamide;di(imidazol-1-yl)methanone
CID 67689869

Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,10aR)-5-(1-hydroxypropyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
The IUPAC name of 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) is 3-[(6aR,10aR)-5-(1-hydroxypropyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[(6aR,10aR)-5-(1-hydroxypropyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
The canonical SMILES for 3-[(6aR,10aR)-5-(1-hydroxypropyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea is CCCN1CCC[C@@H]2c3cccc4c3c(c(C(O)CC)n4NC(=O)N(CC)CC)C[C@H]21.
What is the InChIKey of 3-[(6aR,10aR)-5-(1-hydroxypropyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
The InChIKey is IVZIQIHICKBCLP-WQHYPHNRSA-N. The full InChI is InChI=1S/C25H38N4O2/c1-5-14-28-15-10-12-17-18-11-9-13-20-23(18)19(16-21(17)28)24(22(30)6-2)29(20)26-25(31)27(7-3)8-4/h9,11,13,17,21-22,30H,5-8,10,12,14-16H2,1-4H3,(H,26,31)/t17-,21-,22?/m1/s1.
What are the key properties of 3-[(6aR,10aR)-5-(1-hydroxypropyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
3-[(6aR,10aR)-5-(1-hydroxypropyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea has a molecular weight of 426.61 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,10aR)-5-(1-hydroxypropyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea is sourced from PubChem (CID 57284103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).