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

C29H29FN4O — CID 148552840

IUPAC6-[(3R)-1-[(4-fluorophenyl)methyl]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(Cc3ccc(F)cc3)C2)C(=O)C4)ccn1
InChIInChI=1S/C29H29FN4O/c1-19-11-21(8-9-31-19)29-27-13-24-17-34(28(35)14-22(24)12-23(27)15-32-29)26-3-2-10-33(18-26)16-20-4-6-25(30)7-5-20/h4-9,11-13,26H,2-3,10,14-18H2,1H3/t26-/m1/s1
InChIKeyMTMLVXGFXWTQER-AREMUKBSSA-N
MW468.58 g/mol
LogP4.43
Rot. Bonds4

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

6-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (PubChem CID 148552840) has the molecular formula C29H29FN4O and a molecular weight of 468.58 g/mol. Its IUPAC name is 6-[(3R)-1-[(4-fluorophenyl)methyl]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-[(4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
PubChem CID148552840
Molecular FormulaC29H29FN4O
Molecular Weight468.58 g/mol
Exact Mass468.23
IUPAC Name6-[(3R)-1-[(4-fluorophenyl)methyl]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(Cc3ccc(F)cc3)C2)C(=O)C4)ccn1
InChIInChI=1S/C29H29FN4O/c1-19-11-21(8-9-31-19)29-27-13-24-17-34(28(35)14-22(24)12-23(27)15-32-29)26-3-2-10-33(18-26)16-20-4-6-25(30)7-5-20/h4-9,11-13,26H,2-3,10,14-18H2,1H3/t26-/m1/s1
InChIKeyMTMLVXGFXWTQER-AREMUKBSSA-N
XLogP4.43
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[(3R)-1-[(4-fluorophenyl)methyl]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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Related Compounds

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CID 10163007
N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-pyridin-2-ylmethyl]benzamide
CID 57394195
(4-Phenylphenyl)-[4-(2-pyridylmethyl)piperazino]methanone
CID 1148103
(4aR,10bR)-4,10b-Dimethyl-8-((E)-2-quinolin-3-yl-vinyl)-1,4,4a,5,6,10b-hexahydro-2H-benzo[f]quinolin-3-one
CID 10022795
[4-(3,3-Diphenyl-propionyl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10048004
[4-(2-Naphthalen-1-yl-acetyl)-piperazin-1-yl]-pyridin-3-yl-acetonitrile
CID 10361810
[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
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N-[(3,5-dimethylphenyl)methyl]-5-(4-fluorophenyl)-N,7-dimethyl-8-oxo-1,7-naphthyridine-6-carboxamide
CID 11743365
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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(3R,5S)-3,5-Dimethyl-1-({4-[2-({4-[(4-Fluorophenyl)methyl]piperidin-1-yl}carbonyl)pyridin-3-yl]phenyl}methyl)piperazine
CID 11993730

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1-[(4-fluorophenyl)methyl]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-[(4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (CID 148552840) is 6-[(3R)-1-[(4-fluorophenyl)methyl]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-[(4-fluorophenyl)methyl]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-[(4-fluorophenyl)methyl]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(Cc3ccc(F)cc3)C2)C(=O)C4)ccn1.
What is the InChIKey of 6-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The InChIKey is MTMLVXGFXWTQER-AREMUKBSSA-N. The full InChI is InChI=1S/C29H29FN4O/c1-19-11-21(8-9-31-19)29-27-13-24-17-34(28(35)14-22(24)12-23(27)15-32-29)26-3-2-10-33(18-26)16-20-4-6-25(30)7-5-20/h4-9,11-13,26H,2-3,10,14-18H2,1H3/t26-/m1/s1.
What are the key properties of 6-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
6-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one has a molecular weight of 468.58 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is sourced from PubChem (CID 148552840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).