7-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one

C17H14N4O2 — CID 937984

IUPAC7-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2c(c1)[nH]c1c(=O)n(Cc3ccncc3)cnc12
InChIInChI=1S/C17H14N4O2/c1-23-12-2-3-13-14(8-12)20-16-15(13)19-10-21(17(16)22)9-11-4-6-18-7-5-11/h2-8,10,20H,9H2,1H3
InChIKeyURRMEJPDDUUSGE-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.33
Rot. Bonds3

About 7-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one

7-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 937984) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 7-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name7-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID937984
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name7-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2c(c1)[nH]c1c(=O)n(Cc3ccncc3)cnc12
InChIInChI=1S/C17H14N4O2/c1-23-12-2-3-13-14(8-12)20-16-15(13)19-10-21(17(16)22)9-11-4-6-18-7-5-11/h2-8,10,20H,9H2,1H3
InChIKeyURRMEJPDDUUSGE-UHFFFAOYSA-N
XLogP2.33
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 7-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one (CID 937984) is 7-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 7-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 7-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one is COc1ccc2c(c1)[nH]c1c(=O)n(Cc3ccncc3)cnc12.
What is the InChIKey of 7-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is URRMEJPDDUUSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-23-12-2-3-13-14(8-12)20-16-15(13)19-10-21(17(16)22)9-11-4-6-18-7-5-11/h2-8,10,20H,9H2,1H3.
What are the key properties of 7-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one?
7-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 306.33 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 937984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).