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

C24H28N6O3 — CID 90520409

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)C1CCN(c3cc(-n4ccnc4)ncn3)CC1)CC2
InChIInChI=1S/C24H28N6O3/c1-32-20-11-18-5-9-29(14-19(18)12-21(20)33-2)24(31)17-3-7-28(8-4-17)22-13-23(27-15-26-22)30-10-6-25-16-30/h6,10-13,15-17H,3-5,7-9,14H2,1-2H3
InChIKeyLZBDMYZFJISEQC-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.48
Rot. Bonds5

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

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone (PubChem CID 90520409) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
PubChem CID90520409
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)C1CCN(c3cc(-n4ccnc4)ncn3)CC1)CC2
InChIInChI=1S/C24H28N6O3/c1-32-20-11-18-5-9-29(14-19(18)12-21(20)33-2)24(31)17-3-7-28(8-4-17)22-13-23(27-15-26-22)30-10-6-25-16-30/h6,10-13,15-17H,3-5,7-9,14H2,1-2H3
InChIKeyLZBDMYZFJISEQC-UHFFFAOYSA-N
XLogP2.48
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone (CID 90520409) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone is COc1cc2c(cc1OC)CN(C(=O)C1CCN(c3cc(-n4ccnc4)ncn3)CC1)CC2.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone?
The InChIKey is LZBDMYZFJISEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-32-20-11-18-5-9-29(14-19(18)12-21(20)33-2)24(31)17-3-7-28(8-4-17)22-13-23(27-15-26-22)30-10-6-25-16-30/h6,10-13,15-17H,3-5,7-9,14H2,1-2H3.
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone has a molecular weight of 448.53 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 90520409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).