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

C27H28N4OS — CID 149259275

IUPAC3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3cccs3)C2)C(=O)C4)ccn1
InChIInChI=1S/C27H28N4OS/c1-18-10-19(6-7-28-18)27-25-12-22-15-31(26(32)13-20(22)11-21(25)14-29-27)23-4-2-8-30(16-23)17-24-5-3-9-33-24/h3,5-7,9-12,23H,2,4,8,13-17H2,1H3/t23-/m1/s1
InChIKeyXOXPFDGAQNWPQG-HSZRJFAPSA-N
MW456.62 g/mol
LogP4.35
Rot. Bonds4

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

3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (PubChem CID 149259275) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
PubChem CID149259275
Molecular FormulaC27H28N4OS
Molecular Weight456.62 g/mol
Exact Mass456.20
IUPAC Name3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3cccs3)C2)C(=O)C4)ccn1
InChIInChI=1S/C27H28N4OS/c1-18-10-19(6-7-28-18)27-25-12-22-15-31(26(32)13-20(22)11-21(25)14-29-27)23-4-2-8-30(16-23)17-24-5-3-9-33-24/h3,5-7,9-12,23H,2,4,8,13-17H2,1H3/t23-/m1/s1
InChIKeyXOXPFDGAQNWPQG-HSZRJFAPSA-N
XLogP4.35
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 54.35
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-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (CID 149259275) is 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is Cc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3cccs3)C2)C(=O)C4)ccn1.
What is the InChIKey of 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The InChIKey is XOXPFDGAQNWPQG-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28N4OS/c1-18-10-19(6-7-28-18)27-25-12-22-15-31(26(32)13-20(22)11-21(25)14-29-27)23-4-2-8-30(16-23)17-24-5-3-9-33-24/h3,5-7,9-12,23H,2,4,8,13-17H2,1H3/t23-/m1/s1.
What are the key properties of 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one has a molecular weight of 456.62 g/mol, XLogP of 4.35, 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-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is sourced from PubChem (CID 149259275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).