[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate

C22H29N3O2 — CID 54474973

IUPAC[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate
SMILESCN1C[C@H](COC(=O)N2CCCCC2)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C22H29N3O2/c1-24-13-15(14-27-22(26)25-8-3-2-4-9-25)10-18-17-6-5-7-19-21(17)16(12-23-19)11-20(18)24/h5-7,12,15,18,20,23H,2-4,8-11,13-14H2,1H3/t15-,18?,20-/m1/s1
InChIKeyXKXSHTSFOXNTDO-FBOUHOSPSA-N
MW367.49 g/mol
LogP3.75
Rot. Bonds2

About [(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate

[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate (PubChem CID 54474973) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is [(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate.

Molecular Properties

Compound Name[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate
PubChem CID54474973
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate
SMILESCN1C[C@H](COC(=O)N2CCCCC2)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C22H29N3O2/c1-24-13-15(14-27-22(26)25-8-3-2-4-9-25)10-18-17-6-5-7-19-21(17)16(12-23-19)11-20(18)24/h5-7,12,15,18,20,23H,2-4,8-11,13-14H2,1H3/t15-,18?,20-/m1/s1
InChIKeyXKXSHTSFOXNTDO-FBOUHOSPSA-N
XLogP3.75
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate?
The IUPAC name of [(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate (CID 54474973) is [(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate.
What is the SMILES notation for [(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate?
The canonical SMILES for [(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate is CN1C[C@H](COC(=O)N2CCCCC2)CC2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of [(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate?
The InChIKey is XKXSHTSFOXNTDO-FBOUHOSPSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-24-13-15(14-27-22(26)25-8-3-2-4-9-25)10-18-17-6-5-7-19-21(17)16(12-23-19)11-20(18)24/h5-7,12,15,18,20,23H,2-4,8-11,13-14H2,1H3/t15-,18?,20-/m1/s1.
What are the key properties of [(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate?
[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate has a molecular weight of 367.49 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate is sourced from PubChem (CID 54474973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).