[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-piperidin-1-ylmethanone

C22H27N3O3 — CID 109204426

IUPAC[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-piperidin-1-ylmethanone
SMILESCOc1cc2c(cc1OC)CN(c1ccnc(C(=O)N3CCCCC3)c1)CC2
InChIInChI=1S/C22H27N3O3/c1-27-20-12-16-7-11-25(15-17(16)13-21(20)28-2)18-6-8-23-19(14-18)22(26)24-9-4-3-5-10-24/h6,8,12-14H,3-5,7,9-11,15H2,1-2H3
InChIKeyWWKYPBUQQMJSNG-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.29
Rot. Bonds4

About [4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-piperidin-1-ylmethanone

[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-piperidin-1-ylmethanone (PubChem CID 109204426) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is [4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-piperidin-1-ylmethanone
PubChem CID109204426
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-piperidin-1-ylmethanone
SMILESCOc1cc2c(cc1OC)CN(c1ccnc(C(=O)N3CCCCC3)c1)CC2
InChIInChI=1S/C22H27N3O3/c1-27-20-12-16-7-11-25(15-17(16)13-21(20)28-2)18-6-8-23-19(14-18)22(26)24-9-4-3-5-10-24/h6,8,12-14H,3-5,7,9-11,15H2,1-2H3
InChIKeyWWKYPBUQQMJSNG-UHFFFAOYSA-N
XLogP3.29
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109208109
[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109182594
[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109181844
[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109341073
[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridazin-3-yl]-piperidin-1-ylmethanone
CID 109112689
azepan-1-yl-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone
CID 109160960
(4-piperidin-1-yl-2-pyridinyl)-pyrrolidin-1-ylmethanone
CID 109203615
piperidin-1-yl-(4-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 109203804
[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109152150
N-butyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyridine-2-carboxamide
CID 109216819
pyrrolidin-1-yl-(4-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 10776780
[4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109203696

Frequently Asked Questions

What is the IUPAC name of [4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-piperidin-1-ylmethanone (CID 109204426) is [4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-piperidin-1-ylmethanone is COc1cc2c(cc1OC)CN(c1ccnc(C(=O)N3CCCCC3)c1)CC2.
What is the InChIKey of [4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-piperidin-1-ylmethanone?
The InChIKey is WWKYPBUQQMJSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-27-20-12-16-7-11-25(15-17(16)13-21(20)28-2)18-6-8-23-19(14-18)22(26)24-9-4-3-5-10-24/h6,8,12-14H,3-5,7,9-11,15H2,1-2H3.
What are the key properties of [4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-piperidin-1-ylmethanone?
[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-piperidin-1-ylmethanone has a molecular weight of 381.48 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 109204426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).