3-[(6aR,9S,10aR)-5-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea

C25H38N4O — CID 14723166

IUPAC3-[(6aR,9S,10aR)-5-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILESCCCN1C[C@@H](NC(=O)N(CC)CC)C[C@@H]2c3cccc4[nH]c(C(C)C)c(c34)C[C@H]21
InChIInChI=1S/C25H38N4O/c1-6-12-29-15-17(26-25(30)28(7-2)8-3)13-19-18-10-9-11-21-23(18)20(14-22(19)29)24(27-21)16(4)5/h9-11,16-17,19,22,27H,6-8,12-15H2,1-5H3,(H,26,30)/t17-,19+,22+/m0/s1
InChIKeyKOOLRJQIZRJAER-LRXVAGHRSA-N
MW410.61 g/mol
LogP4.84
Rot. Bonds6

About 3-[(6aR,9S,10aR)-5-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea

3-[(6aR,9S,10aR)-5-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (PubChem CID 14723166) has the molecular formula C25H38N4O and a molecular weight of 410.61 g/mol. Its IUPAC name is 3-[(6aR,9S,10aR)-5-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(6aR,9S,10aR)-5-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
PubChem CID14723166
Molecular FormulaC25H38N4O
Molecular Weight410.61 g/mol
Exact Mass410.30
IUPAC Name3-[(6aR,9S,10aR)-5-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILESCCCN1C[C@@H](NC(=O)N(CC)CC)C[C@@H]2c3cccc4[nH]c(C(C)C)c(c34)C[C@H]21
InChIInChI=1S/C25H38N4O/c1-6-12-29-15-17(26-25(30)28(7-2)8-3)13-19-18-10-9-11-21-23(18)20(14-22(19)29)24(27-21)16(4)5/h9-11,16-17,19,22,27H,6-8,12-15H2,1-5H3,(H,26,30)/t17-,19+,22+/m0/s1
InChIKeyKOOLRJQIZRJAER-LRXVAGHRSA-N
XLogP4.84
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(6aR,9S,10aR)-5-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,9S,10aR)-5-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The IUPAC name of 3-[(6aR,9S,10aR)-5-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (CID 14723166) is 3-[(6aR,9S,10aR)-5-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[(6aR,9S,10aR)-5-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The canonical SMILES for 3-[(6aR,9S,10aR)-5-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is CCCN1C[C@@H](NC(=O)N(CC)CC)C[C@@H]2c3cccc4[nH]c(C(C)C)c(c34)C[C@H]21.
What is the InChIKey of 3-[(6aR,9S,10aR)-5-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The InChIKey is KOOLRJQIZRJAER-LRXVAGHRSA-N. The full InChI is InChI=1S/C25H38N4O/c1-6-12-29-15-17(26-25(30)28(7-2)8-3)13-19-18-10-9-11-21-23(18)20(14-22(19)29)24(27-21)16(4)5/h9-11,16-17,19,22,27H,6-8,12-15H2,1-5H3,(H,26,30)/t17-,19+,22+/m0/s1.
What are the key properties of 3-[(6aR,9S,10aR)-5-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
3-[(6aR,9S,10aR)-5-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea has a molecular weight of 410.61 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,9S,10aR)-5-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is sourced from PubChem (CID 14723166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).