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

C27H26FN5O — CID 152880740

IUPAC6-[(3R)-1-(5-fluoro-2-pyridinyl)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(c3ccc(F)cn3)C2)C(=O)C4)ccn1
InChIInChI=1S/C27H26FN5O/c1-17-9-18(6-7-29-17)27-24-11-21-15-33(26(34)12-19(21)10-20(24)13-31-27)23-3-2-8-32(16-23)25-5-4-22(28)14-30-25/h4-7,9-11,14,23H,2-3,8,12-13,15-16H2,1H3/t23-/m1/s1
InChIKeyUBIJMENZUVYLIQ-HSZRJFAPSA-N
MW455.54 g/mol
LogP3.83
Rot. Bonds3

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

6-[(3R)-1-(5-fluoro-2-pyridinyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (PubChem CID 152880740) has the molecular formula C27H26FN5O and a molecular weight of 455.54 g/mol. Its IUPAC name is 6-[(3R)-1-(5-fluoro-2-pyridinyl)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-(5-fluoro-2-pyridinyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
PubChem CID152880740
Molecular FormulaC27H26FN5O
Molecular Weight455.54 g/mol
Exact Mass455.21
IUPAC Name6-[(3R)-1-(5-fluoro-2-pyridinyl)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(c3ccc(F)cn3)C2)C(=O)C4)ccn1
InChIInChI=1S/C27H26FN5O/c1-17-9-18(6-7-29-17)27-24-11-21-15-33(26(34)12-19(21)10-20(24)13-31-27)23-3-2-8-32(16-23)25-5-4-22(28)14-30-25/h4-7,9-11,14,23H,2-3,8,12-13,15-16H2,1H3/t23-/m1/s1
InChIKeyUBIJMENZUVYLIQ-HSZRJFAPSA-N
XLogP3.83
TPSA61.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[(3R)-1-(5-fluoro-2-pyridinyl)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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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1-(5-fluoro-2-pyridinyl)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-(5-fluoro-2-pyridinyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (CID 152880740) is 6-[(3R)-1-(5-fluoro-2-pyridinyl)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-(5-fluoro-2-pyridinyl)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-(5-fluoro-2-pyridinyl)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(c3ccc(F)cn3)C2)C(=O)C4)ccn1.
What is the InChIKey of 6-[(3R)-1-(5-fluoro-2-pyridinyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The InChIKey is UBIJMENZUVYLIQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H26FN5O/c1-17-9-18(6-7-29-17)27-24-11-21-15-33(26(34)12-19(21)10-20(24)13-31-27)23-3-2-8-32(16-23)25-5-4-22(28)14-30-25/h4-7,9-11,14,23H,2-3,8,12-13,15-16H2,1H3/t23-/m1/s1.
What are the key properties of 6-[(3R)-1-(5-fluoro-2-pyridinyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
6-[(3R)-1-(5-fluoro-2-pyridinyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one has a molecular weight of 455.54 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-1-(5-fluoro-2-pyridinyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is sourced from PubChem (CID 152880740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).