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

C29H28F2N4O — CID 148512129

IUPAC6-[(3R)-1-[(2,3-difluorophenyl)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(Cc3cccc(F)c3F)C2)C(=O)C4)ccn1
InChIInChI=1S/C29H28F2N4O/c1-18-10-19(7-8-32-18)29-25-12-23-16-35(27(36)13-21(23)11-22(25)14-33-29)24-5-3-9-34(17-24)15-20-4-2-6-26(30)28(20)31/h2,4,6-8,10-12,24H,3,5,9,13-17H2,1H3/t24-/m1/s1
InChIKeyMMSCSMWRPUFEDR-XMMPIXPASA-N
MW486.57 g/mol
LogP4.57
Rot. Bonds4

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

6-[(3R)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (PubChem CID 148512129) has the molecular formula C29H28F2N4O and a molecular weight of 486.57 g/mol. Its IUPAC name is 6-[(3R)-1-[(2,3-difluorophenyl)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-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
PubChem CID148512129
Molecular FormulaC29H28F2N4O
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name6-[(3R)-1-[(2,3-difluorophenyl)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(Cc3cccc(F)c3F)C2)C(=O)C4)ccn1
InChIInChI=1S/C29H28F2N4O/c1-18-10-19(7-8-32-18)29-25-12-23-16-35(27(36)13-21(23)11-22(25)14-33-29)24-5-3-9-34(17-24)15-20-4-2-6-26(30)28(20)31/h2,4,6-8,10-12,24H,3,5,9,13-17H2,1H3/t24-/m1/s1
InChIKeyMMSCSMWRPUFEDR-XMMPIXPASA-N
XLogP4.57
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[(3R)-1-[(2,3-difluorophenyl)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 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
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(4-Phenylphenyl)-[4-(2-pyridylmethyl)piperazino]methanone
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[4-(2-Naphthalen-2-yl-acetyl)-piperazin-1-yl]-pyridin-3-yl-acetonitrile; hydrate
CID 10384542
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CID 11993730
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CID 16040587
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CID 16040939

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1-[(2,3-difluorophenyl)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-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (CID 148512129) is 6-[(3R)-1-[(2,3-difluorophenyl)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-[(2,3-difluorophenyl)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-[(2,3-difluorophenyl)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(Cc3cccc(F)c3F)C2)C(=O)C4)ccn1.
What is the InChIKey of 6-[(3R)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The InChIKey is MMSCSMWRPUFEDR-XMMPIXPASA-N. The full InChI is InChI=1S/C29H28F2N4O/c1-18-10-19(7-8-32-18)29-25-12-23-16-35(27(36)13-21(23)11-22(25)14-33-29)24-5-3-9-34(17-24)15-20-4-2-6-26(30)28(20)31/h2,4,6-8,10-12,24H,3,5,9,13-17H2,1H3/t24-/m1/s1.
What are the key properties of 6-[(3R)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
6-[(3R)-1-[(2,3-difluorophenyl)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 486.57 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-1-[(2,3-difluorophenyl)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 148512129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).