4-(6-methoxy-4-naphthalen-1-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole

C26H20N4O2 — CID 129212418

IUPAC4-(6-methoxy-4-naphthalen-1-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3cccc4ccccc34)c12
InChIInChI=1S/C26H20N4O2/c1-14-23(15(2)32-30-14)20-11-21-19(12-22(20)31-3)24-25(27-13-28-26(24)29-21)18-10-6-8-16-7-4-5-9-17(16)18/h4-13H,1-3H3,(H,27,28,29)
InChIKeyBFIDAERKGFGEOH-UHFFFAOYSA-N
MW420.47 g/mol
LogP6.21
Rot. Bonds3

About 4-(6-methoxy-4-naphthalen-1-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole

4-(6-methoxy-4-naphthalen-1-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole (PubChem CID 129212418) has the molecular formula C26H20N4O2 and a molecular weight of 420.47 g/mol. Its IUPAC name is 4-(6-methoxy-4-naphthalen-1-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-(6-methoxy-4-naphthalen-1-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole
PubChem CID129212418
Molecular FormulaC26H20N4O2
Molecular Weight420.47 g/mol
Exact Mass420.16
IUPAC Name4-(6-methoxy-4-naphthalen-1-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3cccc4ccccc34)c12
InChIInChI=1S/C26H20N4O2/c1-14-23(15(2)32-30-14)20-11-21-19(12-22(20)31-3)24-25(27-13-28-26(24)29-21)18-10-6-8-16-7-4-5-9-17(16)18/h4-13H,1-3H3,(H,27,28,29)
InChIKeyBFIDAERKGFGEOH-UHFFFAOYSA-N
XLogP6.21
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-4-naphthalen-1-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-(6-methoxy-4-naphthalen-1-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole (CID 129212418) is 4-(6-methoxy-4-naphthalen-1-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-(6-methoxy-4-naphthalen-1-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-(6-methoxy-4-naphthalen-1-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3cccc4ccccc34)c12.
What is the InChIKey of 4-(6-methoxy-4-naphthalen-1-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole?
The InChIKey is BFIDAERKGFGEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O2/c1-14-23(15(2)32-30-14)20-11-21-19(12-22(20)31-3)24-25(27-13-28-26(24)29-21)18-10-6-8-16-7-4-5-9-17(16)18/h4-13H,1-3H3,(H,27,28,29).
What are the key properties of 4-(6-methoxy-4-naphthalen-1-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole?
4-(6-methoxy-4-naphthalen-1-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole has a molecular weight of 420.47 g/mol, XLogP of 6.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-4-naphthalen-1-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 129212418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).