9-methoxy-4-(4-methylpiperidin-1-yl)-5H-pyrimido[5,4-b]indole

C17H20N4O — CID 663797

IUPAC9-methoxy-4-(4-methylpiperidin-1-yl)-5H-pyrimido[5,4-b]indole
SMILESCOc1cccc2[nH]c3c(N4CCC(C)CC4)ncnc3c12
InChIInChI=1S/C17H20N4O/c1-11-6-8-21(9-7-11)17-16-15(18-10-19-17)14-12(20-16)4-3-5-13(14)22-2/h3-5,10-11,20H,6-9H2,1-2H3
InChIKeyLSNYVGMRRIFSQQ-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.36
Rot. Bonds2

About 9-methoxy-4-(4-methylpiperidin-1-yl)-5H-pyrimido[5,4-b]indole

9-methoxy-4-(4-methylpiperidin-1-yl)-5H-pyrimido[5,4-b]indole (PubChem CID 663797) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 9-methoxy-4-(4-methylpiperidin-1-yl)-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name9-methoxy-4-(4-methylpiperidin-1-yl)-5H-pyrimido[5,4-b]indole
PubChem CID663797
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name9-methoxy-4-(4-methylpiperidin-1-yl)-5H-pyrimido[5,4-b]indole
SMILESCOc1cccc2[nH]c3c(N4CCC(C)CC4)ncnc3c12
InChIInChI=1S/C17H20N4O/c1-11-6-8-21(9-7-11)17-16-15(18-10-19-17)14-12(20-16)4-3-5-13(14)22-2/h3-5,10-11,20H,6-9H2,1-2H3
InChIKeyLSNYVGMRRIFSQQ-UHFFFAOYSA-N
XLogP3.36
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-4-(4-methylpiperidin-1-yl)-5H-pyrimido[5,4-b]indole?
The IUPAC name of 9-methoxy-4-(4-methylpiperidin-1-yl)-5H-pyrimido[5,4-b]indole (CID 663797) is 9-methoxy-4-(4-methylpiperidin-1-yl)-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 9-methoxy-4-(4-methylpiperidin-1-yl)-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 9-methoxy-4-(4-methylpiperidin-1-yl)-5H-pyrimido[5,4-b]indole is COc1cccc2[nH]c3c(N4CCC(C)CC4)ncnc3c12.
What is the InChIKey of 9-methoxy-4-(4-methylpiperidin-1-yl)-5H-pyrimido[5,4-b]indole?
The InChIKey is LSNYVGMRRIFSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-11-6-8-21(9-7-11)17-16-15(18-10-19-17)14-12(20-16)4-3-5-13(14)22-2/h3-5,10-11,20H,6-9H2,1-2H3.
What are the key properties of 9-methoxy-4-(4-methylpiperidin-1-yl)-5H-pyrimido[5,4-b]indole?
9-methoxy-4-(4-methylpiperidin-1-yl)-5H-pyrimido[5,4-b]indole has a molecular weight of 296.37 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-4-(4-methylpiperidin-1-yl)-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 663797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).