[1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone

C26H25N3O3 — CID 139399440

IUPAC[1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone
SMILESCOc1cc2c(cc1OC)C(Cc1c[nH]c3ccccc13)N(C(=O)c1ccncc1)CC2
InChIInChI=1S/C26H25N3O3/c1-31-24-14-18-9-12-29(26(30)17-7-10-27-11-8-17)23(21(18)15-25(24)32-2)13-19-16-28-22-6-4-3-5-20(19)22/h3-8,10-11,14-16,23,28H,9,12-13H2,1-2H3
InChIKeyCZHJSRUOILDORF-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.56
Rot. Bonds5

About [1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone

[1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone (PubChem CID 139399440) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is [1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone
PubChem CID139399440
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name[1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone
SMILESCOc1cc2c(cc1OC)C(Cc1c[nH]c3ccccc13)N(C(=O)c1ccncc1)CC2
InChIInChI=1S/C26H25N3O3/c1-31-24-14-18-9-12-29(26(30)17-7-10-27-11-8-17)23(21(18)15-25(24)32-2)13-19-16-28-22-6-4-3-5-20(19)22/h3-8,10-11,14-16,23,28H,9,12-13H2,1-2H3
InChIKeyCZHJSRUOILDORF-UHFFFAOYSA-N
XLogP4.56
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone?
The IUPAC name of [1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone (CID 139399440) is [1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone is COc1cc2c(cc1OC)C(Cc1c[nH]c3ccccc13)N(C(=O)c1ccncc1)CC2.
What is the InChIKey of [1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone?
The InChIKey is CZHJSRUOILDORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-31-24-14-18-9-12-29(26(30)17-7-10-27-11-8-17)23(21(18)15-25(24)32-2)13-19-16-28-22-6-4-3-5-20(19)22/h3-8,10-11,14-16,23,28H,9,12-13H2,1-2H3.
What are the key properties of [1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone?
[1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone has a molecular weight of 427.50 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 139399440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).