6-(2-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one

C25H29N3O — CID 162018232

IUPAC6-(2-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCc1cc(C2=NCc3cc4c(cc32)CN(CCC2CCCCC2)C(=O)C4)ccn1
InChIInChI=1S/C25H29N3O/c1-17-11-19(7-9-26-17)25-23-13-22-16-28(10-8-18-5-3-2-4-6-18)24(29)14-20(22)12-21(23)15-27-25/h7,9,11-13,18H,2-6,8,10,14-16H2,1H3
InChIKeyQFSRQPVVCVAOTA-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.60
Rot. Bonds4

About 6-(2-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one

6-(2-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (PubChem CID 162018232) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is 6-(2-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.

Molecular Properties

Compound Name6-(2-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
PubChem CID162018232
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC Name6-(2-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCc1cc(C2=NCc3cc4c(cc32)CN(CCC2CCCCC2)C(=O)C4)ccn1
InChIInChI=1S/C25H29N3O/c1-17-11-19(7-9-26-17)25-23-13-22-16-28(10-8-18-5-3-2-4-6-18)24(29)14-20(22)12-21(23)15-27-25/h7,9,11-13,18H,2-6,8,10,14-16H2,1H3
InChIKeyQFSRQPVVCVAOTA-UHFFFAOYSA-N
XLogP4.60
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The IUPAC name of 6-(2-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (CID 162018232) is 6-(2-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.
What is the SMILES notation for 6-(2-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The canonical SMILES for 6-(2-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is Cc1cc(C2=NCc3cc4c(cc32)CN(CCC2CCCCC2)C(=O)C4)ccn1.
What is the InChIKey of 6-(2-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The InChIKey is QFSRQPVVCVAOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O/c1-17-11-19(7-9-26-17)25-23-13-22-16-28(10-8-18-5-3-2-4-6-18)24(29)14-20(22)12-21(23)15-27-25/h7,9,11-13,18H,2-6,8,10,14-16H2,1H3.
What are the key properties of 6-(2-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
6-(2-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one has a molecular weight of 387.53 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is sourced from PubChem (CID 162018232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).