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

C29H29FN4O — CID 147522128

IUPAC3-(2,6-dimethyl-4-pyridinyl)-6-[(3S,4R)-4-(4-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]2c2ccc(F)cc2)C(=O)C4)cc(C)n1
InChIInChI=1S/C29H29FN4O/c1-17-8-21(9-18(2)32-17)29-25-11-23-14-34(28(35)12-20(23)10-22(25)13-31-29)27-16-33(3)15-26(27)19-4-6-24(30)7-5-19/h4-11,26-27H,12-16H2,1-3H3/t26-,27+/m0/s1
InChIKeyFLJLWNYUAFGCDL-RRPNLBNLSA-N
MW468.58 g/mol
LogP4.17
Rot. Bonds3

About 3-(2,6-dimethyl-4-pyridinyl)-6-[(3S,4R)-4-(4-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-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (PubChem CID 147522128) 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-(4-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-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
PubChem CID147522128
Molecular FormulaC29H29FN4O
Molecular Weight468.58 g/mol
Exact Mass468.23
IUPAC Name3-(2,6-dimethyl-4-pyridinyl)-6-[(3S,4R)-4-(4-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]2c2ccc(F)cc2)C(=O)C4)cc(C)n1
InChIInChI=1S/C29H29FN4O/c1-17-8-21(9-18(2)32-17)29-25-11-23-14-34(28(35)12-20(23)10-22(25)13-31-29)27-16-33(3)15-26(27)19-4-6-24(30)7-5-19/h4-11,26-27H,12-16H2,1-3H3/t26-,27+/m0/s1
InChIKeyFLJLWNYUAFGCDL-RRPNLBNLSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]-2-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 137650115
1-[4-(4-Fluorophenyl)piperazin-1-yl]-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanone
CID 10475564
6-Fluoro-7-methyl-10-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15,17,19-nonaen-14-one
CID 49863792
(11bR)-2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 90677080
US9809574, Example 164
CID 121453278
US9809574, Example 162
CID 121454068
(11bS)-2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 90677081
(3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379374
2-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 154667104
1-[2-[6-[(2-Fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-phenylethanone
CID 110254485
2-isoquinolin-5-yl-1-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
CID 171359708
[2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 10182395

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-4-pyridinyl)-6-[(3S,4R)-4-(4-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-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (CID 147522128) is 3-(2,6-dimethyl-4-pyridinyl)-6-[(3S,4R)-4-(4-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-(4-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-(4-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]2c2ccc(F)cc2)C(=O)C4)cc(C)n1.
What is the InChIKey of 3-(2,6-dimethyl-4-pyridinyl)-6-[(3S,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The InChIKey is FLJLWNYUAFGCDL-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H29FN4O/c1-17-8-21(9-18(2)32-17)29-25-11-23-14-34(28(35)12-20(23)10-22(25)13-31-29)27-16-33(3)15-26(27)19-4-6-24(30)7-5-19/h4-11,26-27H,12-16H2,1-3H3/t26-,27+/m0/s1.
What are the key properties of 3-(2,6-dimethyl-4-pyridinyl)-6-[(3S,4R)-4-(4-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-(4-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-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is sourced from PubChem (CID 147522128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).