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

C29H27ClN4O2 — CID 148578497

IUPAC6-[(3R)-1-(3-chlorobenzoyl)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(=O)c3cccc(Cl)c3)C2)C(=O)C4)ccn1
InChIInChI=1S/C29H27ClN4O2/c1-18-10-19(7-8-31-18)28-26-13-23-16-34(27(35)14-21(23)11-22(26)15-32-28)25-6-3-9-33(17-25)29(36)20-4-2-5-24(30)12-20/h2,4-5,7-8,10-13,25H,3,6,9,14-17H2,1H3/t25-/m1/s1
InChIKeyMYGQDKRGUUCURT-RUZDIDTESA-N
MW499.01 g/mol
LogP4.58
Rot. Bonds3

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

6-[(3R)-1-(3-chlorobenzoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (PubChem CID 148578497) has the molecular formula C29H27ClN4O2 and a molecular weight of 499.01 g/mol. Its IUPAC name is 6-[(3R)-1-(3-chlorobenzoyl)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-chlorobenzoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
PubChem CID148578497
Molecular FormulaC29H27ClN4O2
Molecular Weight499.01 g/mol
Exact Mass498.18
IUPAC Name6-[(3R)-1-(3-chlorobenzoyl)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(=O)c3cccc(Cl)c3)C2)C(=O)C4)ccn1
InChIInChI=1S/C29H27ClN4O2/c1-18-10-19(7-8-31-18)28-26-13-23-16-34(27(35)14-21(23)11-22(26)15-32-28)25-6-3-9-33(17-25)29(36)20-4-2-5-24(30)12-20/h2,4-5,7-8,10-13,25H,3,6,9,14-17H2,1H3/t25-/m1/s1
InChIKeyMYGQDKRGUUCURT-RUZDIDTESA-N
XLogP4.58
TPSA65.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
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-(2-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 162018232
6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methylpyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 147438150
6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 158037865
6-[2-(2-methoxyphenyl)ethyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 146943710
3-[1-(3-chlorobenzoyl)pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159925
(3-aminopiperidin-1-yl)-(2-methyl-4-pyridinyl)methanone
CID 106752260
azepan-1-yl-[1-(3-chlorobenzoyl)piperidin-3-yl]methanone
CID 662429
(3-chlorophenyl)-[(3R)-3-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]methanone
CID 30863924
N-[1-[3-(2-methyl-4-pyridinyl)benzoyl]pyrrolidin-3-yl]acetamide
CID 118773574
(3-chlorophenyl)-[2-methyl-4-[(2R)-2-methylazetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 134410648

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1-(3-chlorobenzoyl)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-chlorobenzoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (CID 148578497) is 6-[(3R)-1-(3-chlorobenzoyl)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-chlorobenzoyl)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-chlorobenzoyl)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(=O)c3cccc(Cl)c3)C2)C(=O)C4)ccn1.
What is the InChIKey of 6-[(3R)-1-(3-chlorobenzoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The InChIKey is MYGQDKRGUUCURT-RUZDIDTESA-N. The full InChI is InChI=1S/C29H27ClN4O2/c1-18-10-19(7-8-31-18)28-26-13-23-16-34(27(35)14-21(23)11-22(26)15-32-28)25-6-3-9-33(17-25)29(36)20-4-2-5-24(30)12-20/h2,4-5,7-8,10-13,25H,3,6,9,14-17H2,1H3/t25-/m1/s1.
What are the key properties of 6-[(3R)-1-(3-chlorobenzoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
6-[(3R)-1-(3-chlorobenzoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one has a molecular weight of 499.01 g/mol, XLogP of 4.58, 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-chlorobenzoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is sourced from PubChem (CID 148578497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).