5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine

C25H23N5O3 — CID 90395791

IUPAC5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4c3CCCO4)c12
InChIInChI=1S/C25H23N5O3/c1-12-21(13(2)33-30-12)18-10-19-17(11-20(18)31-4)22-23(27-14(3)28-24(22)29-19)15-7-8-26-25-16(15)6-5-9-32-25/h7-8,10-11H,5-6,9H2,1-4H3,(H,27,28,29)
InChIKeyCJOKOPQBLLIPKG-UHFFFAOYSA-N
MW441.49 g/mol
LogP5.09
Rot. Bonds3

About 5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine

5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine (PubChem CID 90395791) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine.

Molecular Properties

Compound Name5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine
PubChem CID90395791
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4c3CCCO4)c12
InChIInChI=1S/C25H23N5O3/c1-12-21(13(2)33-30-12)18-10-19-17(11-20(18)31-4)22-23(27-14(3)28-24(22)29-19)15-7-8-26-25-16(15)6-5-9-32-25/h7-8,10-11H,5-6,9H2,1-4H3,(H,27,28,29)
InChIKeyCJOKOPQBLLIPKG-UHFFFAOYSA-N
XLogP5.09
TPSA98.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine?
The IUPAC name of 5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine (CID 90395791) is 5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine.
What is the SMILES notation for 5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine?
The canonical SMILES for 5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4c3CCCO4)c12.
What is the InChIKey of 5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine?
The InChIKey is CJOKOPQBLLIPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-12-21(13(2)33-30-12)18-10-19-17(11-20(18)31-4)22-23(27-14(3)28-24(22)29-19)15-7-8-26-25-16(15)6-5-9-32-25/h7-8,10-11H,5-6,9H2,1-4H3,(H,27,28,29).
What are the key properties of 5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine?
5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine has a molecular weight of 441.49 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine is sourced from PubChem (CID 90395791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).