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

C22H28N4O3 — CID 109208109

IUPAC[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(c1ccnc(C(=O)N3CCN(C)CC3)c1)CC2
InChIInChI=1S/C22H28N4O3/c1-24-8-10-25(11-9-24)22(27)19-14-18(4-6-23-19)26-7-5-16-12-20(28-2)21(29-3)13-17(16)15-26/h4,6,12-14H,5,7-11,15H2,1-3H3
InChIKeySOHYTSZMSHXRTE-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.05
Rot. Bonds4

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

[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 109208109) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is [4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID109208109
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(c1ccnc(C(=O)N3CCN(C)CC3)c1)CC2
InChIInChI=1S/C22H28N4O3/c1-24-8-10-25(11-9-24)22(27)19-14-18(4-6-23-19)26-7-5-16-12-20(28-2)21(29-3)13-17(16)15-26/h4,6,12-14H,5,7-11,15H2,1-3H3
InChIKeySOHYTSZMSHXRTE-UHFFFAOYSA-N
XLogP2.05
TPSA58.14 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 ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109204426
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109168489
[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109181844
[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109182594
[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109341073
N-butyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyridine-2-carboxamide
CID 109216819
[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridazin-3-yl]-piperidin-1-ylmethanone
CID 109112689
[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109152150
[4-(azepan-1-yl)-2-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 109216068
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109296958
azepan-1-yl-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone
CID 109160960
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridazin-3-ylmethanone
CID 110855244

Frequently Asked Questions

What is the IUPAC name of [4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone (CID 109208109) is [4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone is COc1cc2c(cc1OC)CN(c1ccnc(C(=O)N3CCN(C)CC3)c1)CC2.
What is the InChIKey of [4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is SOHYTSZMSHXRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-24-8-10-25(11-9-24)22(27)19-14-18(4-6-23-19)26-7-5-16-12-20(28-2)21(29-3)13-17(16)15-26/h4,6,12-14H,5,7-11,15H2,1-3H3.
What are the key properties of [4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 396.49 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 109208109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).