4-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methoxy-5H-pyrimido[5,4-b]indole

C20H18N4O — CID 942804

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methoxy-5H-pyrimido[5,4-b]indole
SMILESCOc1cccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c12
InChIInChI=1S/C20H18N4O/c1-25-16-8-4-7-15-17(16)18-19(23-15)20(22-12-21-18)24-10-9-13-5-2-3-6-14(13)11-24/h2-8,12,23H,9-11H2,1H3
InChIKeyAAEYKBMFOXEUJY-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.68
Rot. Bonds2

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methoxy-5H-pyrimido[5,4-b]indole

4-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methoxy-5H-pyrimido[5,4-b]indole (PubChem CID 942804) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methoxy-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methoxy-5H-pyrimido[5,4-b]indole
PubChem CID942804
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methoxy-5H-pyrimido[5,4-b]indole
SMILESCOc1cccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c12
InChIInChI=1S/C20H18N4O/c1-25-16-8-4-7-15-17(16)18-19(23-15)20(22-12-21-18)24-10-9-13-5-2-3-6-14(13)11-24/h2-8,12,23H,9-11H2,1H3
InChIKeyAAEYKBMFOXEUJY-UHFFFAOYSA-N
XLogP3.68
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methoxy-5H-pyrimido[5,4-b]indole?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methoxy-5H-pyrimido[5,4-b]indole (CID 942804) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methoxy-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methoxy-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methoxy-5H-pyrimido[5,4-b]indole is COc1cccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c12.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methoxy-5H-pyrimido[5,4-b]indole?
The InChIKey is AAEYKBMFOXEUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c1-25-16-8-4-7-15-17(16)18-19(23-15)20(22-12-21-18)24-10-9-13-5-2-3-6-14(13)11-24/h2-8,12,23H,9-11H2,1H3.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methoxy-5H-pyrimido[5,4-b]indole?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methoxy-5H-pyrimido[5,4-b]indole has a molecular weight of 330.39 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methoxy-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 942804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).