4-(6-methoxy-2-methyl-4-quinolin-8-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole

C26H21N5O2 — CID 90395738

IUPAC4-(6-methoxy-2-methyl-4-quinolin-8-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc4cccnc34)c12
InChIInChI=1S/C26H21N5O2/c1-13-22(14(2)33-31-13)19-11-20-18(12-21(19)32-4)23-25(28-15(3)29-26(23)30-20)17-9-5-7-16-8-6-10-27-24(16)17/h5-12H,1-4H3,(H,28,29,30)
InChIKeyFDDPCWXTGMYWOD-UHFFFAOYSA-N
MW435.49 g/mol
LogP5.92
Rot. Bonds3

About 4-(6-methoxy-2-methyl-4-quinolin-8-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole

4-(6-methoxy-2-methyl-4-quinolin-8-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole (PubChem CID 90395738) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 4-(6-methoxy-2-methyl-4-quinolin-8-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-(6-methoxy-2-methyl-4-quinolin-8-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole
PubChem CID90395738
Molecular FormulaC26H21N5O2
Molecular Weight435.49 g/mol
Exact Mass435.17
IUPAC Name4-(6-methoxy-2-methyl-4-quinolin-8-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc4cccnc34)c12
InChIInChI=1S/C26H21N5O2/c1-13-22(14(2)33-31-13)19-11-20-18(12-21(19)32-4)23-25(28-15(3)29-26(23)30-20)17-9-5-7-16-8-6-10-27-24(16)17/h5-12H,1-4H3,(H,28,29,30)
InChIKeyFDDPCWXTGMYWOD-UHFFFAOYSA-N
XLogP5.92
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-2-methyl-4-quinolin-8-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-(6-methoxy-2-methyl-4-quinolin-8-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole (CID 90395738) is 4-(6-methoxy-2-methyl-4-quinolin-8-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-(6-methoxy-2-methyl-4-quinolin-8-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-(6-methoxy-2-methyl-4-quinolin-8-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc4cccnc34)c12.
What is the InChIKey of 4-(6-methoxy-2-methyl-4-quinolin-8-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole?
The InChIKey is FDDPCWXTGMYWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2/c1-13-22(14(2)33-31-13)19-11-20-18(12-21(19)32-4)23-25(28-15(3)29-26(23)30-20)17-9-5-7-16-8-6-10-27-24(16)17/h5-12H,1-4H3,(H,28,29,30).
What are the key properties of 4-(6-methoxy-2-methyl-4-quinolin-8-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole?
4-(6-methoxy-2-methyl-4-quinolin-8-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole has a molecular weight of 435.49 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-2-methyl-4-quinolin-8-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90395738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).