3-(2,6-dimethyl-4-pyridinyl)-6-[(3S,4R)-4-(2-fluorophenyl)-1-methylpyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one

C29H29FN4O — CID 148787524

IUPAC3-(2,6-dimethyl-4-pyridinyl)-6-[(3S,4R)-4-(2-fluorophenyl)-1-methylpyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CN(C)C[C@H]2c2ccccc2F)C(=O)C4)cc(C)n1
InChIInChI=1S/C29H29FN4O/c1-17-8-20(9-18(2)32-17)29-24-11-22-14-34(28(35)12-19(22)10-21(24)13-31-29)27-16-33(3)15-25(27)23-6-4-5-7-26(23)30/h4-11,25,27H,12-16H2,1-3H3/t25-,27+/m0/s1
InChIKeyOLNIRWDYGRRSLE-AHKZPQOWSA-N
MW468.58 g/mol
LogP4.17
Rot. Bonds3

About 3-(2,6-dimethyl-4-pyridinyl)-6-[(3S,4R)-4-(2-fluorophenyl)-1-methylpyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one

3-(2,6-dimethyl-4-pyridinyl)-6-[(3S,4R)-4-(2-fluorophenyl)-1-methylpyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (PubChem CID 148787524) has the molecular formula C29H29FN4O and a molecular weight of 468.58 g/mol. Its IUPAC name is 3-(2,6-dimethyl-4-pyridinyl)-6-[(3S,4R)-4-(2-fluorophenyl)-1-methylpyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.

Molecular Properties

Compound Name3-(2,6-dimethyl-4-pyridinyl)-6-[(3S,4R)-4-(2-fluorophenyl)-1-methylpyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
PubChem CID148787524
Molecular FormulaC29H29FN4O
Molecular Weight468.58 g/mol
Exact Mass468.23
IUPAC Name3-(2,6-dimethyl-4-pyridinyl)-6-[(3S,4R)-4-(2-fluorophenyl)-1-methylpyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CN(C)C[C@H]2c2ccccc2F)C(=O)C4)cc(C)n1
InChIInChI=1S/C29H29FN4O/c1-17-8-20(9-18(2)32-17)29-24-11-22-14-34(28(35)12-19(22)10-21(24)13-31-29)27-16-33(3)15-25(27)23-6-4-5-7-26(23)30/h4-11,25,27H,12-16H2,1-3H3/t25-,27+/m0/s1
InChIKeyOLNIRWDYGRRSLE-AHKZPQOWSA-N
XLogP4.17
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-4-pyridinyl)-6-[(3S,4R)-4-(2-fluorophenyl)-1-methylpyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The IUPAC name of 3-(2,6-dimethyl-4-pyridinyl)-6-[(3S,4R)-4-(2-fluorophenyl)-1-methylpyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (CID 148787524) is 3-(2,6-dimethyl-4-pyridinyl)-6-[(3S,4R)-4-(2-fluorophenyl)-1-methylpyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.
What is the SMILES notation for 3-(2,6-dimethyl-4-pyridinyl)-6-[(3S,4R)-4-(2-fluorophenyl)-1-methylpyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The canonical SMILES for 3-(2,6-dimethyl-4-pyridinyl)-6-[(3S,4R)-4-(2-fluorophenyl)-1-methylpyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is Cc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CN(C)C[C@H]2c2ccccc2F)C(=O)C4)cc(C)n1.
What is the InChIKey of 3-(2,6-dimethyl-4-pyridinyl)-6-[(3S,4R)-4-(2-fluorophenyl)-1-methylpyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The InChIKey is OLNIRWDYGRRSLE-AHKZPQOWSA-N. The full InChI is InChI=1S/C29H29FN4O/c1-17-8-20(9-18(2)32-17)29-24-11-22-14-34(28(35)12-19(22)10-21(24)13-31-29)27-16-33(3)15-25(27)23-6-4-5-7-26(23)30/h4-11,25,27H,12-16H2,1-3H3/t25-,27+/m0/s1.
What are the key properties of 3-(2,6-dimethyl-4-pyridinyl)-6-[(3S,4R)-4-(2-fluorophenyl)-1-methylpyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
3-(2,6-dimethyl-4-pyridinyl)-6-[(3S,4R)-4-(2-fluorophenyl)-1-methylpyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one has a molecular weight of 468.58 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyl-4-pyridinyl)-6-[(3S,4R)-4-(2-fluorophenyl)-1-methylpyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is sourced from PubChem (CID 148787524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).