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

C30H28N6O3 — CID 90395805

IUPAC4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-8-yl]morpholine
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4c(N5CCOCC5)cccc34)c12
InChIInChI=1S/C30H28N6O3/c1-16-26(17(2)39-35-16)22-14-23-21(15-25(22)37-4)27-29(32-18(3)33-30(27)34-23)20-8-9-31-28-19(20)6-5-7-24(28)36-10-12-38-13-11-36/h5-9,14-15H,10-13H2,1-4H3,(H,32,33,34)
InChIKeyMFPCEYFWCXOAQX-UHFFFAOYSA-N
MW520.59 g/mol
LogP5.75
Rot. Bonds4

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

4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-8-yl]morpholine (PubChem CID 90395805) has the molecular formula C30H28N6O3 and a molecular weight of 520.59 g/mol. Its IUPAC name is 4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-8-yl]morpholine.

Molecular Properties

Compound Name4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-8-yl]morpholine
PubChem CID90395805
Molecular FormulaC30H28N6O3
Molecular Weight520.59 g/mol
Exact Mass520.22
IUPAC Name4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-8-yl]morpholine
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4c(N5CCOCC5)cccc34)c12
InChIInChI=1S/C30H28N6O3/c1-16-26(17(2)39-35-16)22-14-23-21(15-25(22)37-4)27-29(32-18(3)33-30(27)34-23)20-8-9-31-28-19(20)6-5-7-24(28)36-10-12-38-13-11-36/h5-9,14-15H,10-13H2,1-4H3,(H,32,33,34)
InChIKeyMFPCEYFWCXOAQX-UHFFFAOYSA-N
XLogP5.75
TPSA102.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-8-yl]morpholine?
The IUPAC name of 4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-8-yl]morpholine (CID 90395805) is 4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-8-yl]morpholine.
What is the SMILES notation for 4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-8-yl]morpholine?
The canonical SMILES for 4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-8-yl]morpholine is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4c(N5CCOCC5)cccc34)c12.
What is the InChIKey of 4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-8-yl]morpholine?
The InChIKey is MFPCEYFWCXOAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O3/c1-16-26(17(2)39-35-16)22-14-23-21(15-25(22)37-4)27-29(32-18(3)33-30(27)34-23)20-8-9-31-28-19(20)6-5-7-24(28)36-10-12-38-13-11-36/h5-9,14-15H,10-13H2,1-4H3,(H,32,33,34).
What are the key properties of 4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-8-yl]morpholine?
4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-8-yl]morpholine has a molecular weight of 520.59 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-8-yl]morpholine is sourced from PubChem (CID 90395805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).