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

C30H29F3N4O — CID 147121604

IUPAC3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-phenyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CN(CCC(F)(F)F)C[C@H]2c2ccccc2)C(=O)C4)ccn1
InChIInChI=1S/C30H29F3N4O/c1-19-11-21(7-9-34-19)29-25-13-24-16-37(28(38)14-22(24)12-23(25)15-35-29)27-18-36(10-8-30(31,32)33)17-26(27)20-5-3-2-4-6-20/h2-7,9,11-13,26-27H,8,10,14-18H2,1H3/t26-,27+/m0/s1
InChIKeyBOLWUUVAAOWSIM-RRPNLBNLSA-N
MW518.58 g/mol
LogP5.05
Rot. Bonds5

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

3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-phenyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (PubChem CID 147121604) has the molecular formula C30H29F3N4O and a molecular weight of 518.58 g/mol. Its IUPAC name is 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-phenyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.

Molecular Properties

Compound Name3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-phenyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
PubChem CID147121604
Molecular FormulaC30H29F3N4O
Molecular Weight518.58 g/mol
Exact Mass518.23
IUPAC Name3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-phenyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CN(CCC(F)(F)F)C[C@H]2c2ccccc2)C(=O)C4)ccn1
InChIInChI=1S/C30H29F3N4O/c1-19-11-21(7-9-34-19)29-25-13-24-16-37(28(38)14-22(24)12-23(25)15-35-29)27-18-36(10-8-30(31,32)33)17-26(27)20-5-3-2-4-6-20/h2-7,9,11-13,26-27H,8,10,14-18H2,1H3/t26-,27+/m0/s1
InChIKeyBOLWUUVAAOWSIM-RRPNLBNLSA-N
XLogP5.05
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-phenyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one with MolForge

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Related Compounds

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CID 9871754
7-Methyl-8-oxo-5-P-tolyl-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (S)-[(S)-1-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-methyl-amide (enantiomeric mix)
CID 10053205
7-Methyl-8-oxo-5-P-tolyl-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (S)-[(R)-1-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-methyl-amide (enantiomeric mix)
CID 10650263
N-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-2-(4-(isoquinolin-7-yl)phenyl)acetamide (4)
CID 118009698
(S)-1-(2-(3,5-dimethylphenyl)-3-(1-(2-(pyridin-4-yl)ethylamino)propan-2-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-5(4H)-yl)-2-(2-fluoro-6-(trifluoromethyl)phenyl)ethanone
CID 44432643
[4-(3,3-Diphenyl-propionyl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
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[4-(2-Naphthalen-2-yl-acetyl)-piperazin-1-yl]-pyridin-3-yl-acetonitrile; hydrate
CID 10384542
[4-(4,4-Diphenyl-butyryl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10433272
10-(4-Methylphenyl)-6-[3,5-bis(trifluoromethyl)benzyl]-7,8-dihydro-9H-1,6,8a-triazaanthracene-5(6H),9-dione
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6-Pyridin-4-yl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 25217893
US10251893, Cpd 104
CID 58447881

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-phenyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The IUPAC name of 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-phenyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (CID 147121604) is 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-phenyl-1-(3,3,3-trifluoropropyl)pyrrolidin-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-[(3S,4R)-4-phenyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The canonical SMILES for 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-phenyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is Cc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CN(CCC(F)(F)F)C[C@H]2c2ccccc2)C(=O)C4)ccn1.
What is the InChIKey of 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-phenyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The InChIKey is BOLWUUVAAOWSIM-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H29F3N4O/c1-19-11-21(7-9-34-19)29-25-13-24-16-37(28(38)14-22(24)12-23(25)15-35-29)27-18-36(10-8-30(31,32)33)17-26(27)20-5-3-2-4-6-20/h2-7,9,11-13,26-27H,8,10,14-18H2,1H3/t26-,27+/m0/s1.
What are the key properties of 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-phenyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-phenyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one has a molecular weight of 518.58 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-phenyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is sourced from PubChem (CID 147121604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).