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

C22H29N3O3 — CID 109160964

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)-3-pyridinyl]methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccc(NCCC(C)C)nc1)CC2
InChIInChI=1S/C22H29N3O3/c1-15(2)7-9-23-21-6-5-17(13-24-21)22(26)25-10-8-16-11-19(27-3)20(28-4)12-18(16)14-25/h5-6,11-13,15H,7-10,14H2,1-4H3,(H,23,24)
InChIKeyHEPFIRCJGOGVLU-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.76
Rot. Bonds7

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

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)-3-pyridinyl]methanone (PubChem CID 109160964) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)-3-pyridinyl]methanone
PubChem CID109160964
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)-3-pyridinyl]methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccc(NCCC(C)C)nc1)CC2
InChIInChI=1S/C22H29N3O3/c1-15(2)7-9-23-21-6-5-17(13-24-21)22(26)25-10-8-16-11-19(27-3)20(28-4)12-18(16)14-25/h5-6,11-13,15H,7-10,14H2,1-4H3,(H,23,24)
InChIKeyHEPFIRCJGOGVLU-UHFFFAOYSA-N
XLogP3.76
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)-3-pyridinyl]methanone with MolForge

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)pyridazin-3-yl]methanone
CID 109124705
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone
CID 109311178
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-3-pyridinyl]methanone
CID 109160970
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 109247135
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(propylamino)pyrimidin-5-yl]methanone
CID 109246740
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]methanone
CID 109167827
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-pyridinyl)methanone
CID 41310564
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethoxy-4-methoxyphenyl)methanone
CID 38409242
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidine-5-carboxamide
CID 109262828
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-imidazol-1-yl-3-pyridinyl)methanone
CID 38210690
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 74245915

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)-3-pyridinyl]methanone?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)-3-pyridinyl]methanone (CID 109160964) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)-3-pyridinyl]methanone.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)-3-pyridinyl]methanone?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)-3-pyridinyl]methanone is COc1cc2c(cc1OC)CN(C(=O)c1ccc(NCCC(C)C)nc1)CC2.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)-3-pyridinyl]methanone?
The InChIKey is HEPFIRCJGOGVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-15(2)7-9-23-21-6-5-17(13-24-21)22(26)25-10-8-16-11-19(27-3)20(28-4)12-18(16)14-25/h5-6,11-13,15H,7-10,14H2,1-4H3,(H,23,24).
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)-3-pyridinyl]methanone?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)-3-pyridinyl]methanone has a molecular weight of 383.49 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 109160964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).