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

C30H31ClN4O — CID 148615321

IUPAC6-[(3R)-1-[1-(3-chlorophenyl)ethyl]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(C(C)c3cccc(Cl)c3)C2)C(=O)C4)ccn1
InChIInChI=1S/C30H31ClN4O/c1-19-11-22(8-9-32-19)30-28-14-25-17-35(29(36)15-23(25)12-24(28)16-33-30)27-7-4-10-34(18-27)20(2)21-5-3-6-26(31)13-21/h3,5-6,8-9,11-14,20,27H,4,7,10,15-18H2,1-2H3/t20?,27-/m1/s1
InChIKeyNFEMHGXUCROBAK-MQBBKVSDSA-N
MW499.06 g/mol
LogP5.50
Rot. Bonds4

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

6-[(3R)-1-[1-(3-chlorophenyl)ethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (PubChem CID 148615321) has the molecular formula C30H31ClN4O and a molecular weight of 499.06 g/mol. Its IUPAC name is 6-[(3R)-1-[1-(3-chlorophenyl)ethyl]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-[1-(3-chlorophenyl)ethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
PubChem CID148615321
Molecular FormulaC30H31ClN4O
Molecular Weight499.06 g/mol
Exact Mass498.22
IUPAC Name6-[(3R)-1-[1-(3-chlorophenyl)ethyl]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(C(C)c3cccc(Cl)c3)C2)C(=O)C4)ccn1
InChIInChI=1S/C30H31ClN4O/c1-19-11-22(8-9-32-19)30-28-14-25-17-35(29(36)15-23(25)12-24(28)16-33-30)27-7-4-10-34(18-27)20(2)21-5-3-6-26(31)13-21/h3,5-6,8-9,11-14,20,27H,4,7,10,15-18H2,1-2H3/t20?,27-/m1/s1
InChIKeyNFEMHGXUCROBAK-MQBBKVSDSA-N
XLogP5.50
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.06
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[(3R)-1-[1-(3-chlorophenyl)ethyl]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

Sch-44342
CID 9845545
8-chloro-3-methyl-11-[1-(4-pyridylacetyl)piperidin-4-ylidene]-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
CID 3350112
8-CHLORO-5,6-DIHYDRO-11H-BENZO[5,6]CYCLO-HEPTA[1,2-b]PYRIDIN-11-YL-4-(4-PYRIDYLACETYL)-PIPERAZINE
CID 9889061
1-[4-(13-Chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-pyridin-4-ylethanone
CID 9954480
1-[4-(13-Chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-phenylethanone
CID 10137458
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-(13-Chloro-4-oxido-4-azoniatricyclo[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 10503667
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-(13-Chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone
CID 10575431
1-[4-(13-Chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone
CID 10602865
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

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1-[1-(3-chlorophenyl)ethyl]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-[1-(3-chlorophenyl)ethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (CID 148615321) is 6-[(3R)-1-[1-(3-chlorophenyl)ethyl]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-[1-(3-chlorophenyl)ethyl]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-[1-(3-chlorophenyl)ethyl]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(C(C)c3cccc(Cl)c3)C2)C(=O)C4)ccn1.
What is the InChIKey of 6-[(3R)-1-[1-(3-chlorophenyl)ethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The InChIKey is NFEMHGXUCROBAK-MQBBKVSDSA-N. The full InChI is InChI=1S/C30H31ClN4O/c1-19-11-22(8-9-32-19)30-28-14-25-17-35(29(36)15-23(25)12-24(28)16-33-30)27-7-4-10-34(18-27)20(2)21-5-3-6-26(31)13-21/h3,5-6,8-9,11-14,20,27H,4,7,10,15-18H2,1-2H3/t20?,27-/m1/s1.
What are the key properties of 6-[(3R)-1-[1-(3-chlorophenyl)ethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
6-[(3R)-1-[1-(3-chlorophenyl)ethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one has a molecular weight of 499.06 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-1-[1-(3-chlorophenyl)ethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is sourced from PubChem (CID 148615321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).