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

C26H28N4O2 — CID 10764993

IUPAC4-[[(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
SMILESCN1C[C@H](CN2CC(=O)N(c3ccccc3)C(=O)C2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C26H28N4O2/c1-28-13-17(10-21-20-8-5-9-22-26(20)18(12-27-22)11-23(21)28)14-29-15-24(31)30(25(32)16-29)19-6-3-2-4-7-19/h2-9,12,17,21,23,27H,10-11,13-16H2,1H3/t17-,21-,23-/m1/s1
InChIKeyLBQDAWNRAVOPEP-ODOSVJCGSA-N
MW428.54 g/mol
LogP3.00
Rot. Bonds3

About 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

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 (PubChem CID 10764993) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID10764993
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name4-[[(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
SMILESCN1C[C@H](CN2CC(=O)N(c3ccccc3)C(=O)C2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C26H28N4O2/c1-28-13-17(10-21-20-8-5-9-22-26(20)18(12-27-22)11-23(21)28)14-29-15-24(31)30(25(32)16-29)19-6-3-2-4-7-19/h2-9,12,17,21,23,27H,10-11,13-16H2,1H3/t17-,21-,23-/m1/s1
InChIKeyLBQDAWNRAVOPEP-ODOSVJCGSA-N
XLogP3.00
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C[C@H](CN2CC(=O)N(c3ccccc3)C(=O)C2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is LBQDAWNRAVOPEP-ODOSVJCGSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-28-13-17(10-21-20-8-5-9-22-26(20)18(12-27-22)11-23(21)28)14-29-15-24(31)30(25(32)16-29)19-6-3-2-4-7-19/h2-9,12,17,21,23,27H,10-11,13-16H2,1H3/t17-,21-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 428.54 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10764993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).