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

C28H27ClN4O — CID 149263538

IUPAC6-[(3R)-1-(3-chlorophenyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(c3cccc(Cl)c3)C2)C(=O)C4)ccn1
InChIInChI=1S/C28H27ClN4O/c1-18-10-19(7-8-30-18)28-26-12-22-16-33(27(34)13-20(22)11-21(26)15-31-28)25-6-3-9-32(17-25)24-5-2-4-23(29)14-24/h2,4-5,7-8,10-12,14,25H,3,6,9,13,15-17H2,1H3/t25-/m1/s1
InChIKeyXPRXIGUUBNQIJA-RUZDIDTESA-N
MW471.00 g/mol
LogP4.95
Rot. Bonds3

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

6-[(3R)-1-(3-chlorophenyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (PubChem CID 149263538) has the molecular formula C28H27ClN4O and a molecular weight of 471.00 g/mol. Its IUPAC name is 6-[(3R)-1-(3-chlorophenyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.

Molecular Properties

Compound Name6-[(3R)-1-(3-chlorophenyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
PubChem CID149263538
Molecular FormulaC28H27ClN4O
Molecular Weight471.00 g/mol
Exact Mass470.19
IUPAC Name6-[(3R)-1-(3-chlorophenyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(c3cccc(Cl)c3)C2)C(=O)C4)ccn1
InChIInChI=1S/C28H27ClN4O/c1-18-10-19(7-8-30-18)28-26-12-22-16-33(27(34)13-20(22)11-21(26)15-31-28)25-6-3-9-32(17-25)24-5-2-4-23(29)14-24/h2,4-5,7-8,10-12,14,25H,3,6,9,13,15-17H2,1H3/t25-/m1/s1
InChIKeyXPRXIGUUBNQIJA-RUZDIDTESA-N
XLogP4.95
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

8-CHLORO-5,6-DIHYDRO-11H-BENZO[5,6]CYCLO-HEPTA[1,2-b]PYRIDIN-11-YL-4-(4-PYRIDYLACETYL)-PIPERAZINE
CID 9889061
2-(1-(1-cyclopentylpiperidin-4-yl)-6-(pyridin-4-yl)-3,4-dihydroisoquinolin-2(1H)-yl)-N-(3,5-dichlorophenyl)acetamide
CID 10099409
2-(1-(1-cyclopentylpiperidin-4-yl)-6-(pyridin-3-yl)-3,4-dihydroisoquinolin-2(1H)-yl)-N-(3,5-dichlorophenyl)acetamide
CID 10257298
1-[4-(13-Chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
CID 10366632
1-[4-(13-Chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone
CID 10432980
1-[4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone
CID 10527651
1-[4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone
CID 10623537
1-[4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
CID 10718487
1-(4,8-DICHLORO-6,11-DIHYDRO-5H-BENZO[5,6]CYCLOHEPTA[1,2-b]-PYRIDIN-11-YL)-4-(3-PYRIDYLACETYL)PIPERAZINE
CID 10719054
1-[4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 10765213
2-(1-Acetylpiperidin-4-yl)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]ethanone
CID 10790910
4-(8-Chloro-6,11-dihydro-6-methyl-5H-pyrido[3,2-c][1]benzazepin-11-yl)-1-(4-pyridine-acetyl)piperazine
CID 44318864

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1-(3-chlorophenyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The IUPAC name of 6-[(3R)-1-(3-chlorophenyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (CID 149263538) is 6-[(3R)-1-(3-chlorophenyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.
What is the SMILES notation for 6-[(3R)-1-(3-chlorophenyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The canonical SMILES for 6-[(3R)-1-(3-chlorophenyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is Cc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(c3cccc(Cl)c3)C2)C(=O)C4)ccn1.
What is the InChIKey of 6-[(3R)-1-(3-chlorophenyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The InChIKey is XPRXIGUUBNQIJA-RUZDIDTESA-N. The full InChI is InChI=1S/C28H27ClN4O/c1-18-10-19(7-8-30-18)28-26-12-22-16-33(27(34)13-20(22)11-21(26)15-31-28)25-6-3-9-32(17-25)24-5-2-4-23(29)14-24/h2,4-5,7-8,10-12,14,25H,3,6,9,13,15-17H2,1H3/t25-/m1/s1.
What are the key properties of 6-[(3R)-1-(3-chlorophenyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
6-[(3R)-1-(3-chlorophenyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one has a molecular weight of 471.00 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-1-(3-chlorophenyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is sourced from PubChem (CID 149263538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).