2-[(6aR,9S)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl azepane-2-carboxylate

C25H35N3O2 — CID 57019369

IUPAC2-[(6aR,9S)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl azepane-2-carboxylate
SMILESCN1C[C@H](CCOC(=O)C2CCCCCN2)CC2c3cccc4c3c(cn4C)C[C@H]21
InChIInChI=1S/C25H35N3O2/c1-27-15-17(10-12-30-25(29)21-8-4-3-5-11-26-21)13-20-19-7-6-9-22-24(19)18(14-23(20)27)16-28(22)2/h6-7,9,16-17,20-21,23,26H,3-5,8,10-15H2,1-2H3/t17-,20?,21?,23-/m1/s1
InChIKeyUZHBFSFHYJFERI-IWKILKBESA-N
MW409.57 g/mol
LogP3.60
Rot. Bonds4

About 2-[(6aR,9S)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl azepane-2-carboxylate

2-[(6aR,9S)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl azepane-2-carboxylate (PubChem CID 57019369) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 2-[(6aR,9S)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl azepane-2-carboxylate.

Molecular Properties

Compound Name2-[(6aR,9S)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl azepane-2-carboxylate
PubChem CID57019369
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name2-[(6aR,9S)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl azepane-2-carboxylate
SMILESCN1C[C@H](CCOC(=O)C2CCCCCN2)CC2c3cccc4c3c(cn4C)C[C@H]21
InChIInChI=1S/C25H35N3O2/c1-27-15-17(10-12-30-25(29)21-8-4-3-5-11-26-21)13-20-19-7-6-9-22-24(19)18(14-23(20)27)16-28(22)2/h6-7,9,16-17,20-21,23,26H,3-5,8,10-15H2,1-2H3/t17-,20?,21?,23-/m1/s1
InChIKeyUZHBFSFHYJFERI-IWKILKBESA-N
XLogP3.60
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6aR,9S)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl azepane-2-carboxylate?
The IUPAC name of 2-[(6aR,9S)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl azepane-2-carboxylate (CID 57019369) is 2-[(6aR,9S)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl azepane-2-carboxylate.
What is the SMILES notation for 2-[(6aR,9S)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl azepane-2-carboxylate?
The canonical SMILES for 2-[(6aR,9S)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl azepane-2-carboxylate is CN1C[C@H](CCOC(=O)C2CCCCCN2)CC2c3cccc4c3c(cn4C)C[C@H]21.
What is the InChIKey of 2-[(6aR,9S)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl azepane-2-carboxylate?
The InChIKey is UZHBFSFHYJFERI-IWKILKBESA-N. The full InChI is InChI=1S/C25H35N3O2/c1-27-15-17(10-12-30-25(29)21-8-4-3-5-11-26-21)13-20-19-7-6-9-22-24(19)18(14-23(20)27)16-28(22)2/h6-7,9,16-17,20-21,23,26H,3-5,8,10-15H2,1-2H3/t17-,20?,21?,23-/m1/s1.
What are the key properties of 2-[(6aR,9S)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl azepane-2-carboxylate?
2-[(6aR,9S)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl azepane-2-carboxylate has a molecular weight of 409.57 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR,9S)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl azepane-2-carboxylate is sourced from PubChem (CID 57019369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).