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

C21H28N4O3 — CID 109167827

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccnc(NCCN(C)C)c1)CC2
InChIInChI=1S/C21H28N4O3/c1-24(2)10-8-23-20-13-16(5-7-22-20)21(26)25-9-6-15-11-18(27-3)19(28-4)12-17(15)14-25/h5,7,11-13H,6,8-10,14H2,1-4H3,(H,22,23)
InChIKeyOCERPHBKHRRJMC-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.27
Rot. Bonds7

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

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]methanone (PubChem CID 109167827) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]methanone
PubChem CID109167827
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccnc(NCCN(C)C)c1)CC2
InChIInChI=1S/C21H28N4O3/c1-24(2)10-8-23-20-13-16(5-7-22-20)21(26)25-9-6-15-11-18(27-3)19(28-4)12-17(15)14-25/h5,7,11-13H,6,8-10,14H2,1-4H3,(H,22,23)
InChIKeyOCERPHBKHRRJMC-UHFFFAOYSA-N
XLogP2.27
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(furan-2-ylmethylamino)-4-pyridinyl]methanone
CID 109169350
ethyl 4-[2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]piperazine-1-carboxylate
CID 109167814
(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)-quinoxalin-6-ylmethanone
CID 110690549
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)-3-pyridinyl]methanone
CID 109160964
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethoxy-4-methoxyphenyl)methanone
CID 38409242
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-phenoxy-4-pyridinyl)methanone
CID 56829222
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(propylamino)pyrimidin-5-yl]methanone
CID 109246740
methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 55754615
2-[2-(dimethylamino)ethylamino]-N-[3-(dimethylamino)propyl]pyridine-4-carboxamide
CID 109167778
(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)-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]methanone?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]methanone (CID 109167827) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]methanone.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]methanone?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]methanone is COc1cc2c(cc1OC)CN(C(=O)c1ccnc(NCCN(C)C)c1)CC2.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]methanone?
The InChIKey is OCERPHBKHRRJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-24(2)10-8-23-20-13-16(5-7-22-20)21(26)25-9-6-15-11-18(27-3)19(28-4)12-17(15)14-25/h5,7,11-13H,6,8-10,14H2,1-4H3,(H,22,23).
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]methanone?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]methanone has a molecular weight of 384.48 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 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-[2-(dimethylamino)ethylamino]-4-pyridinyl]methanone is sourced from PubChem (CID 109167827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).