2-[4-(6-(18F)fluoropyrrolo[2,3-b]pyridin-1-yl)butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C22H26FN3O2 — CID 151129274

IUPAC2-[4-(6-(18F)fluoropyrrolo[2,3-b]pyridin-1-yl)butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(CCCCn1ccc3ccc([18F])nc31)CC2
InChIInChI=1S/C22H26FN3O2/c1-27-19-13-17-7-11-25(15-18(17)14-20(19)28-2)9-3-4-10-26-12-8-16-5-6-21(23)24-22(16)26/h5-6,8,12-14H,3-4,7,9-11,15H2,1-2H3/i23-1
InChIKeyMTVWWAOECCMNKP-VNRZBHCFSA-N
MW382.47 g/mol
LogP4.03
Rot. Bonds7

About 2-[4-(6-(18F)fluoropyrrolo[2,3-b]pyridin-1-yl)butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

2-[4-(6-(18F)fluoropyrrolo[2,3-b]pyridin-1-yl)butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 151129274) has the molecular formula C22H26FN3O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 2-[4-(6-(18F)fluoropyrrolo[2,3-b]pyridin-1-yl)butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[4-(6-(18F)fluoropyrrolo[2,3-b]pyridin-1-yl)butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID151129274
Molecular FormulaC22H26FN3O2
Molecular Weight382.47 g/mol
Exact Mass382.20
IUPAC Name2-[4-(6-(18F)fluoropyrrolo[2,3-b]pyridin-1-yl)butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(CCCCn1ccc3ccc([18F])nc31)CC2
InChIInChI=1S/C22H26FN3O2/c1-27-19-13-17-7-11-25(15-18(17)14-20(19)28-2)9-3-4-10-26-12-8-16-5-6-21(23)24-22(16)26/h5-6,8,12-14H,3-4,7,9-11,15H2,1-2H3/i23-1
InChIKeyMTVWWAOECCMNKP-VNRZBHCFSA-N
XLogP4.03
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6,7-dimethoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 22673
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one
CID 106801127
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;dihydrochloride
CID 23111955
2-[2-(4-fluorophenyl)sulfanylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 112796366
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
(NE)-N-[[1-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]imidazol-2-yl]methylidene]hydroxylamine
CID 137007072
6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline
CID 162476741
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,6-difluorobenzenesulfonamide;hydrochloride
CID 21092299
2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,4-dihydroisoquinolin-1-one
CID 54578263
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl-trimethylsilane
CID 10085031
N-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,6-difluorobenzenesulfonamide;hydrochloride
CID 21092389
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide
CID 21092296

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-(18F)fluoropyrrolo[2,3-b]pyridin-1-yl)butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[4-(6-(18F)fluoropyrrolo[2,3-b]pyridin-1-yl)butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 151129274) is 2-[4-(6-(18F)fluoropyrrolo[2,3-b]pyridin-1-yl)butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[4-(6-(18F)fluoropyrrolo[2,3-b]pyridin-1-yl)butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[4-(6-(18F)fluoropyrrolo[2,3-b]pyridin-1-yl)butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(CCCCn1ccc3ccc([18F])nc31)CC2.
What is the InChIKey of 2-[4-(6-(18F)fluoropyrrolo[2,3-b]pyridin-1-yl)butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is MTVWWAOECCMNKP-VNRZBHCFSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-27-19-13-17-7-11-25(15-18(17)14-20(19)28-2)9-3-4-10-26-12-8-16-5-6-21(23)24-22(16)26/h5-6,8,12-14H,3-4,7,9-11,15H2,1-2H3/i23-1.
What are the key properties of 2-[4-(6-(18F)fluoropyrrolo[2,3-b]pyridin-1-yl)butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-[4-(6-(18F)fluoropyrrolo[2,3-b]pyridin-1-yl)butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 382.47 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-(18F)fluoropyrrolo[2,3-b]pyridin-1-yl)butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 151129274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).