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

C21H23N3O — CID 159014671

IUPAC6-butyl-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCCCCN1Cc2cc3c(cc2CC1=O)CN=C3c1ccnc(C)c1
InChIInChI=1S/C21H23N3O/c1-3-4-7-24-13-18-10-19-17(9-16(18)11-20(24)25)12-23-21(19)15-5-6-22-14(2)8-15/h5-6,8-10H,3-4,7,11-13H2,1-2H3
InChIKeyVHDCMWNOCVNKIL-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.43
Rot. Bonds4

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

6-butyl-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (PubChem CID 159014671) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 6-butyl-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.

Molecular Properties

Compound Name6-butyl-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
PubChem CID159014671
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name6-butyl-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCCCCN1Cc2cc3c(cc2CC1=O)CN=C3c1ccnc(C)c1
InChIInChI=1S/C21H23N3O/c1-3-4-7-24-13-18-10-19-17(9-16(18)11-20(24)25)12-23-21(19)15-5-6-22-14(2)8-15/h5-6,8-10H,3-4,7,11-13H2,1-2H3
InChIKeyVHDCMWNOCVNKIL-UHFFFAOYSA-N
XLogP3.43
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

6-(2-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 162018232
6-[2-(2-methoxyphenyl)ethyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 146943710
6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 158490458
6-[(3S,4R)-1-ethyl-4-thiophen-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 158490457
6-[(3R)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 161435545
6-[(3-chlorophenyl)methyl]-3-(2-propan-2-yl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 146763159
6-(1-benzyl-5,5-difluoropiperidin-3-yl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 149408727
6-[(3R)-1-(3-chlorobenzoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 148578497
3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 160990175
6-[(3R)-1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 158647044
8-benzyl-1-(2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one
CID 158986052
6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-1,8-dihydrobenzo[f]isoindol-7-one
CID 159152012

Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The IUPAC name of 6-butyl-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (CID 159014671) is 6-butyl-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.
What is the SMILES notation for 6-butyl-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The canonical SMILES for 6-butyl-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is CCCCN1Cc2cc3c(cc2CC1=O)CN=C3c1ccnc(C)c1.
What is the InChIKey of 6-butyl-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The InChIKey is VHDCMWNOCVNKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-3-4-7-24-13-18-10-19-17(9-16(18)11-20(24)25)12-23-21(19)15-5-6-22-14(2)8-15/h5-6,8-10H,3-4,7,11-13H2,1-2H3.
What are the key properties of 6-butyl-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
6-butyl-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one has a molecular weight of 333.44 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is sourced from PubChem (CID 159014671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).