3-[[(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]cyclohex-2-en-1-one

C22H27N3O — CID 22823127

IUPAC3-[[(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]cyclohex-2-en-1-one
SMILESCN1CC(CNC2=CC(=O)CCC2)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C22H27N3O/c1-25-13-14(11-23-16-4-2-5-17(26)10-16)8-19-18-6-3-7-20-22(18)15(12-24-20)9-21(19)25/h3,6-7,10,12,14,19,21,23-24H,2,4-5,8-9,11,13H2,1H3/t14?,19?,21-/m1/s1
InChIKeyCQPXPLVCYWNCEI-XATSIWNJSA-N
MW349.48 g/mol
LogP3.35
Rot. Bonds3

About 3-[[(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]cyclohex-2-en-1-one

3-[[(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]cyclohex-2-en-1-one (PubChem CID 22823127) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-[[(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[[(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]cyclohex-2-en-1-one
PubChem CID22823127
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name3-[[(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]cyclohex-2-en-1-one
SMILESCN1CC(CNC2=CC(=O)CCC2)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C22H27N3O/c1-25-13-14(11-23-16-4-2-5-17(26)10-16)8-19-18-6-3-7-20-22(18)15(12-24-20)9-21(19)25/h3,6-7,10,12,14,19,21,23-24H,2,4-5,8-9,11,13H2,1H3/t14?,19?,21-/m1/s1
InChIKeyCQPXPLVCYWNCEI-XATSIWNJSA-N
XLogP3.35
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]cyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]cyclohex-2-en-1-one?
The IUPAC name of 3-[[(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]cyclohex-2-en-1-one (CID 22823127) is 3-[[(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[[(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]cyclohex-2-en-1-one?
The canonical SMILES for 3-[[(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]cyclohex-2-en-1-one is CN1CC(CNC2=CC(=O)CCC2)CC2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of 3-[[(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]cyclohex-2-en-1-one?
The InChIKey is CQPXPLVCYWNCEI-XATSIWNJSA-N. The full InChI is InChI=1S/C22H27N3O/c1-25-13-14(11-23-16-4-2-5-17(26)10-16)8-19-18-6-3-7-20-22(18)15(12-24-20)9-21(19)25/h3,6-7,10,12,14,19,21,23-24H,2,4-5,8-9,11,13H2,1H3/t14?,19?,21-/m1/s1.
What are the key properties of 3-[[(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]cyclohex-2-en-1-one?
3-[[(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]cyclohex-2-en-1-one has a molecular weight of 349.48 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]cyclohex-2-en-1-one is sourced from PubChem (CID 22823127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).