4-[[(6aR,9S,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]piperazine-2,6-dione

C22H28N4O2 — CID 11794185

IUPAC4-[[(6aR,9S,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]piperazine-2,6-dione
SMILESCCCN1C[C@H](CN2CC(=O)NC(=O)C2)C[C@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C22H28N4O2/c1-2-6-26-11-14(10-25-12-20(27)24-21(28)13-25)7-17-16-4-3-5-18-22(16)15(9-23-18)8-19(17)26/h3-5,9,14,17,19,23H,2,6-8,10-13H2,1H3,(H,24,27,28)/t14-,17-,19+/m0/s1
InChIKeyYKWHQNPOWQMYAK-UCLAIMLFSA-N
MW380.49 g/mol
LogP1.87
Rot. Bonds4

About 4-[[(6aR,9S,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]piperazine-2,6-dione

4-[[(6aR,9S,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]piperazine-2,6-dione (PubChem CID 11794185) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 4-[[(6aR,9S,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[[(6aR,9S,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]piperazine-2,6-dione
PubChem CID11794185
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name4-[[(6aR,9S,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]piperazine-2,6-dione
SMILESCCCN1C[C@H](CN2CC(=O)NC(=O)C2)C[C@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C22H28N4O2/c1-2-6-26-11-14(10-25-12-20(27)24-21(28)13-25)7-17-16-4-3-5-18-22(16)15(9-23-18)8-19(17)26/h3-5,9,14,17,19,23H,2,6-8,10-13H2,1H3,(H,24,27,28)/t14-,17-,19+/m0/s1
InChIKeyYKWHQNPOWQMYAK-UCLAIMLFSA-N
XLogP1.87
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[[(6aR,9S,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]piperazine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(6aS,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 69137115
[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanamine
CID 13060633
(6aR,10aR)-9-(methylsulfinylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 57108510
(9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 11392877
1-[[(6aR,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylidene-1,3-diazinan-4-one
CID 88660348
1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one
CID 157352500
4-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-1-aminopiperazine-2,6-dione
CID 70418798
(6aR,9R,10aR)-9-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;methanesulfonic acid
CID 88782793
(6aR,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 57273509
4-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-1-phenylpiperazine-2,6-dione
CID 10764993
tetrakis(1-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one);tris(1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one)
CID 157393891
N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-oxohexanamide
CID 90758922

Frequently Asked Questions

What is the IUPAC name of 4-[[(6aR,9S,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]piperazine-2,6-dione?
The IUPAC name of 4-[[(6aR,9S,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]piperazine-2,6-dione (CID 11794185) is 4-[[(6aR,9S,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[[(6aR,9S,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]piperazine-2,6-dione?
The canonical SMILES for 4-[[(6aR,9S,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]piperazine-2,6-dione is CCCN1C[C@H](CN2CC(=O)NC(=O)C2)C[C@H]2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of 4-[[(6aR,9S,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]piperazine-2,6-dione?
The InChIKey is YKWHQNPOWQMYAK-UCLAIMLFSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-2-6-26-11-14(10-25-12-20(27)24-21(28)13-25)7-17-16-4-3-5-18-22(16)15(9-23-18)8-19(17)26/h3-5,9,14,17,19,23H,2,6-8,10-13H2,1H3,(H,24,27,28)/t14-,17-,19+/m0/s1.
What are the key properties of 4-[[(6aR,9S,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]piperazine-2,6-dione?
4-[[(6aR,9S,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]piperazine-2,6-dione has a molecular weight of 380.49 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6aR,9S,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]piperazine-2,6-dione is sourced from PubChem (CID 11794185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).