cyclohexyl-[3-(3,4,8-trimethyl-9bH-pyrrolo[3,4-c]quinolin-1-yl)phenyl]methanone

C27H28N2O — CID 143812483

IUPACcyclohexyl-[3-(3,4,8-trimethyl-9bH-pyrrolo[3,4-c]quinolin-1-yl)phenyl]methanone
SMILESCC1=Nc2ccc(C)cc2C2C(c3cccc(C(=O)C4CCCCC4)c3)=NC(C)=C12
InChIInChI=1S/C27H28N2O/c1-16-12-13-23-22(14-16)25-24(17(2)28-23)18(3)29-26(25)20-10-7-11-21(15-20)27(30)19-8-5-4-6-9-19/h7,10-15,19,25H,4-6,8-9H2,1-3H3
InChIKeyKWNYVRZZQOULPL-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.72
Rot. Bonds3

About cyclohexyl-[3-(3,4,8-trimethyl-9bH-pyrrolo[3,4-c]quinolin-1-yl)phenyl]methanone

cyclohexyl-[3-(3,4,8-trimethyl-9bH-pyrrolo[3,4-c]quinolin-1-yl)phenyl]methanone (PubChem CID 143812483) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is cyclohexyl-[3-(3,4,8-trimethyl-9bH-pyrrolo[3,4-c]quinolin-1-yl)phenyl]methanone.

Molecular Properties

Compound Namecyclohexyl-[3-(3,4,8-trimethyl-9bH-pyrrolo[3,4-c]quinolin-1-yl)phenyl]methanone
PubChem CID143812483
Molecular FormulaC27H28N2O
Molecular Weight396.53 g/mol
Exact Mass396.22
IUPAC Namecyclohexyl-[3-(3,4,8-trimethyl-9bH-pyrrolo[3,4-c]quinolin-1-yl)phenyl]methanone
SMILESCC1=Nc2ccc(C)cc2C2C(c3cccc(C(=O)C4CCCCC4)c3)=NC(C)=C12
InChIInChI=1S/C27H28N2O/c1-16-12-13-23-22(14-16)25-24(17(2)28-23)18(3)29-26(25)20-10-7-11-21(15-20)27(30)19-8-5-4-6-9-19/h7,10-15,19,25H,4-6,8-9H2,1-3H3
InChIKeyKWNYVRZZQOULPL-UHFFFAOYSA-N
XLogP6.72
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[3-(3,4,8-trimethyl-9bH-pyrrolo[3,4-c]quinolin-1-yl)phenyl]methanone?
The IUPAC name of cyclohexyl-[3-(3,4,8-trimethyl-9bH-pyrrolo[3,4-c]quinolin-1-yl)phenyl]methanone (CID 143812483) is cyclohexyl-[3-(3,4,8-trimethyl-9bH-pyrrolo[3,4-c]quinolin-1-yl)phenyl]methanone.
What is the SMILES notation for cyclohexyl-[3-(3,4,8-trimethyl-9bH-pyrrolo[3,4-c]quinolin-1-yl)phenyl]methanone?
The canonical SMILES for cyclohexyl-[3-(3,4,8-trimethyl-9bH-pyrrolo[3,4-c]quinolin-1-yl)phenyl]methanone is CC1=Nc2ccc(C)cc2C2C(c3cccc(C(=O)C4CCCCC4)c3)=NC(C)=C12.
What is the InChIKey of cyclohexyl-[3-(3,4,8-trimethyl-9bH-pyrrolo[3,4-c]quinolin-1-yl)phenyl]methanone?
The InChIKey is KWNYVRZZQOULPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O/c1-16-12-13-23-22(14-16)25-24(17(2)28-23)18(3)29-26(25)20-10-7-11-21(15-20)27(30)19-8-5-4-6-9-19/h7,10-15,19,25H,4-6,8-9H2,1-3H3.
What are the key properties of cyclohexyl-[3-(3,4,8-trimethyl-9bH-pyrrolo[3,4-c]quinolin-1-yl)phenyl]methanone?
cyclohexyl-[3-(3,4,8-trimethyl-9bH-pyrrolo[3,4-c]quinolin-1-yl)phenyl]methanone has a molecular weight of 396.53 g/mol, XLogP of 6.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[3-(3,4,8-trimethyl-9bH-pyrrolo[3,4-c]quinolin-1-yl)phenyl]methanone is sourced from PubChem (CID 143812483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).