(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)methanone

C22H28N4O3 — CID 109363495

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cc(N3CCCCC3)nc(C)n1)CC2
InChIInChI=1S/C22H28N4O3/c1-15-23-18(13-21(24-15)25-8-5-4-6-9-25)22(27)26-10-7-16-11-19(28-2)20(29-3)12-17(16)14-26/h11-13H,4-10,14H2,1-3H3
InChIKeyYLYLWFCPNQHPSF-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.99
Rot. Bonds4

About (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)methanone

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)methanone (PubChem CID 109363495) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)methanone
PubChem CID109363495
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cc(N3CCCCC3)nc(C)n1)CC2
InChIInChI=1S/C22H28N4O3/c1-15-23-18(13-21(24-15)25-8-5-4-6-9-25)22(27)26-10-7-16-11-19(28-2)20(29-3)12-17(16)14-26/h11-13H,4-10,14H2,1-3H3
InChIKeyYLYLWFCPNQHPSF-UHFFFAOYSA-N
XLogP2.99
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[6-(azepan-1-yl)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363677
[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109341073
3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)methanone
CID 109365362
1-[4-[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 109367746
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 38446595
(4-methylpiperidin-1-yl)-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)methanone
CID 109362694
[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109204426
[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridazin-3-yl]-piperidin-1-ylmethanone
CID 109112689
(3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748322
[6-(4-hydroxypiperidin-1-yl)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 75538862
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridazin-3-ylmethanone
CID 110855244
ethyl 4-[2-methyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 109363656

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)methanone?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)methanone (CID 109363495) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)methanone.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)methanone?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)methanone is COc1cc2c(cc1OC)CN(C(=O)c1cc(N3CCCCC3)nc(C)n1)CC2.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)methanone?
The InChIKey is YLYLWFCPNQHPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-15-23-18(13-21(24-15)25-8-5-4-6-9-25)22(27)26-10-7-16-11-19(28-2)20(29-3)12-17(16)14-26/h11-13H,4-10,14H2,1-3H3.
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)methanone?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)methanone has a molecular weight of 396.49 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)methanone is sourced from PubChem (CID 109363495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).