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

C20H25N5O2 — CID 70418798

IUPAC4-[[(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
SMILESCN1CC(CN2CC(=O)N(N)C(=O)C2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C20H25N5O2/c1-23-8-12(9-24-10-18(26)25(21)19(27)11-24)5-15-14-3-2-4-16-20(14)13(7-22-16)6-17(15)23/h2-4,7,12,15,17,22H,5-6,8-11,21H2,1H3/t12?,15-,17-/m1/s1
InChIKeyHMGQXIJWKWNMMK-VUOSCMKMSA-N
MW367.45 g/mol
LogP0.67
Rot. Bonds2

About 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

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 (PubChem CID 70418798) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID70418798
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name4-[[(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
SMILESCN1CC(CN2CC(=O)N(N)C(=O)C2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C20H25N5O2/c1-23-8-12(9-24-10-18(26)25(21)19(27)11-24)5-15-14-3-2-4-16-20(14)13(7-22-16)6-17(15)23/h2-4,7,12,15,17,22H,5-6,8-11,21H2,1H3/t12?,15-,17-/m1/s1
InChIKeyHMGQXIJWKWNMMK-VUOSCMKMSA-N
XLogP0.67
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CC(CN2CC(=O)N(N)C(=O)C2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is HMGQXIJWKWNMMK-VUOSCMKMSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-23-8-12(9-24-10-18(26)25(21)19(27)11-24)5-15-14-3-2-4-16-20(14)13(7-22-16)6-17(15)23/h2-4,7,12,15,17,22H,5-6,8-11,21H2,1H3/t12?,15-,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 367.45 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70418798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).