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

C28H30N4OS — CID 149228722

IUPAC3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3csc(C)c3)C2)C(=O)C4)ccn1
InChIInChI=1S/C28H30N4OS/c1-18-8-21(5-6-29-18)28-26-11-24-15-32(27(33)12-22(24)10-23(26)13-30-28)25-4-3-7-31(16-25)14-20-9-19(2)34-17-20/h5-6,8-11,17,25H,3-4,7,12-16H2,1-2H3/t25-/m1/s1
InChIKeyXJWNVDZEDGRWIH-RUZDIDTESA-N
MW470.64 g/mol
LogP4.66
Rot. Bonds4

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

3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (PubChem CID 149228722) has the molecular formula C28H30N4OS and a molecular weight of 470.64 g/mol. Its IUPAC name is 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.

Molecular Properties

Compound Name3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
PubChem CID149228722
Molecular FormulaC28H30N4OS
Molecular Weight470.64 g/mol
Exact Mass470.21
IUPAC Name3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3csc(C)c3)C2)C(=O)C4)ccn1
InChIInChI=1S/C28H30N4OS/c1-18-8-21(5-6-29-18)28-26-11-24-15-32(27(33)12-22(24)10-23(26)13-30-28)25-4-3-7-31(16-25)14-20-9-19(2)34-17-20/h5-6,8-11,17,25H,3-4,7,12-16H2,1-2H3/t25-/m1/s1
InChIKeyXJWNVDZEDGRWIH-RUZDIDTESA-N
XLogP4.66
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The IUPAC name of 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (CID 149228722) is 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.
What is the SMILES notation for 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The canonical SMILES for 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is Cc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3csc(C)c3)C2)C(=O)C4)ccn1.
What is the InChIKey of 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The InChIKey is XJWNVDZEDGRWIH-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30N4OS/c1-18-8-21(5-6-29-18)28-26-11-24-15-32(27(33)12-22(24)10-23(26)13-30-28)25-4-3-7-31(16-25)14-20-9-19(2)34-17-20/h5-6,8-11,17,25H,3-4,7,12-16H2,1-2H3/t25-/m1/s1.
What are the key properties of 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one has a molecular weight of 470.64 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is sourced from PubChem (CID 149228722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).