2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]amino]butan-1-ol

C21H24N4O — CID 91964156

IUPAC2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nc(N2CCc3ccccc3C2)nc2ccccc12
InChIInChI=1S/C21H24N4O/c1-2-17(14-26)22-20-18-9-5-6-10-19(18)23-21(24-20)25-12-11-15-7-3-4-8-16(15)13-25/h3-10,17,26H,2,11-14H2,1H3,(H,22,23,24)
InChIKeyMXLPUPFRXJNXBF-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.38
Rot. Bonds5

About 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]amino]butan-1-ol

2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]amino]butan-1-ol (PubChem CID 91964156) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]amino]butan-1-ol
PubChem CID91964156
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nc(N2CCc3ccccc3C2)nc2ccccc12
InChIInChI=1S/C21H24N4O/c1-2-17(14-26)22-20-18-9-5-6-10-19(18)23-21(24-20)25-12-11-15-7-3-4-8-16(15)13-25/h3-10,17,26H,2,11-14H2,1H3,(H,22,23,24)
InChIKeyMXLPUPFRXJNXBF-UHFFFAOYSA-N
XLogP3.38
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]amino]butan-1-ol?
The IUPAC name of 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]amino]butan-1-ol (CID 91964156) is 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]amino]butan-1-ol.
What is the SMILES notation for 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]amino]butan-1-ol?
The canonical SMILES for 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]amino]butan-1-ol is CCC(CO)Nc1nc(N2CCc3ccccc3C2)nc2ccccc12.
What is the InChIKey of 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]amino]butan-1-ol?
The InChIKey is MXLPUPFRXJNXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-2-17(14-26)22-20-18-9-5-6-10-19(18)23-21(24-20)25-12-11-15-7-3-4-8-16(15)13-25/h3-10,17,26H,2,11-14H2,1H3,(H,22,23,24).
What are the key properties of 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]amino]butan-1-ol?
2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]amino]butan-1-ol has a molecular weight of 348.45 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 91964156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).