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

C30H28N6O3 — CID 90395763

IUPAC4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(CN3CCOCC3)nc(-c3ccnc4ccccc34)c12
InChIInChI=1S/C30H28N6O3/c1-17-27(18(2)39-35-17)22-14-24-21(15-25(22)37-3)28-29(20-8-9-31-23-7-5-4-6-19(20)23)33-26(34-30(28)32-24)16-36-10-12-38-13-11-36/h4-9,14-15H,10-13,16H2,1-3H3,(H,32,33,34)
InChIKeyROOZLUGZYVXALP-UHFFFAOYSA-N
MW520.59 g/mol
LogP5.44
Rot. Bonds5

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

4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine (PubChem CID 90395763) has the molecular formula C30H28N6O3 and a molecular weight of 520.59 g/mol. Its IUPAC name is 4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine
PubChem CID90395763
Molecular FormulaC30H28N6O3
Molecular Weight520.59 g/mol
Exact Mass520.22
IUPAC Name4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(CN3CCOCC3)nc(-c3ccnc4ccccc34)c12
InChIInChI=1S/C30H28N6O3/c1-17-27(18(2)39-35-17)22-14-24-21(15-25(22)37-3)28-29(20-8-9-31-23-7-5-4-6-19(20)23)33-26(34-30(28)32-24)16-36-10-12-38-13-11-36/h4-9,14-15H,10-13,16H2,1-3H3,(H,32,33,34)
InChIKeyROOZLUGZYVXALP-UHFFFAOYSA-N
XLogP5.44
TPSA102.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

I-Bet151
CID 52912189
4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido(4,5-b)indol-7-yl)-3,5-dimethylisoxazole
CID 90395752
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340603
4-(2-(Methoxymethyl)-1-((R)-1-phenylethyl)-8-((S)-pyrrolidin-3-ylmethoxy)-1H-imidazo[4,5-c]quinolin-7-yl)-3,5-dimethylisoxazole
CID 146018691
Bet-IN-1
CID 71258968
US9675697, Cpd. No. 68
CID 90395617
4-[6-methoxy-4-(2-methyl-1H-indol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 90395619
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(5-methyl-2-propan-2-ylpyrazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340538
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340663
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340729
7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2,5-dimethylpyrazol-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 118340760
2-[3-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]indazol-1-yl]ethanol
CID 118340829

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine?
The IUPAC name of 4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine (CID 90395763) is 4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine.
What is the SMILES notation for 4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(CN3CCOCC3)nc(-c3ccnc4ccccc34)c12.
What is the InChIKey of 4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine?
The InChIKey is ROOZLUGZYVXALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O3/c1-17-27(18(2)39-35-17)22-14-24-21(15-25(22)37-3)28-29(20-8-9-31-23-7-5-4-6-19(20)23)33-26(34-30(28)32-24)16-36-10-12-38-13-11-36/h4-9,14-15H,10-13,16H2,1-3H3,(H,32,33,34).
What are the key properties of 4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine?
4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine has a molecular weight of 520.59 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine is sourced from PubChem (CID 90395763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).