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

C26H20ClN5O3 — CID 90395841

IUPAC[4-(6-chloroquinolin-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methanol
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(CO)nc(-c3ccnc4ccc(Cl)cc34)c12
InChIInChI=1S/C26H20ClN5O3/c1-12-23(13(2)35-32-12)18-9-20-17(10-21(18)34-3)24-25(30-22(11-33)31-26(24)29-20)15-6-7-28-19-5-4-14(27)8-16(15)19/h4-10,33H,11H2,1-3H3,(H,29,30,31)
InChIKeyJMCQEWNAFOZIGR-UHFFFAOYSA-N
MW485.93 g/mol
LogP5.75
Rot. Bonds4

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

[4-(6-chloroquinolin-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methanol (PubChem CID 90395841) has the molecular formula C26H20ClN5O3 and a molecular weight of 485.93 g/mol. Its IUPAC name is [4-(6-chloroquinolin-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methanol.

Molecular Properties

Compound Name[4-(6-chloroquinolin-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methanol
PubChem CID90395841
Molecular FormulaC26H20ClN5O3
Molecular Weight485.93 g/mol
Exact Mass485.13
IUPAC Name[4-(6-chloroquinolin-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methanol
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(CO)nc(-c3ccnc4ccc(Cl)cc34)c12
InChIInChI=1S/C26H20ClN5O3/c1-12-23(13(2)35-32-12)18-9-20-17(10-21(18)34-3)24-25(30-22(11-33)31-26(24)29-20)15-6-7-28-19-5-4-14(27)8-16(15)19/h4-10,33H,11H2,1-3H3,(H,29,30,31)
InChIKeyJMCQEWNAFOZIGR-UHFFFAOYSA-N
XLogP5.75
TPSA109.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.93
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido(4,5-b)indol-7-yl)-3,5-dimethylisoxazole
CID 90395752
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
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
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
4-[4-(5-fluoro-1H-indol-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 145966193
4-[4-(5-fluoro-2-methyl-1H-indol-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 145974859
7-(3,5-dimethyl-4-isoxazolyl)-8-(methoxy)-1-(2-pyridinylmethyl)-2-(tetrahydro-2H-pyran-4-yl)-1H-imidazo[4,5-c]quinoline
CID 52934042
4-(8-methoxy-2-(methoxymethyl)-1-(pyridin-2-ylmethyl)-1H-imidazo[4,5-c]quinolin-7-yl)-3,5-dimethylisoxazole
CID 52934277
7-(3,5-dimethyl-4-isoxazolyl)-8-(methyloxy)-1-(2-pyridinylmethyl)-1H-imidazo[4,5-c]quinolin-2-amine
CID 66571282
7-(3,5-dimethylisoxazol-4-yl)-8-methoxy-N-(2-methoxyethyl)-1-(pyridin-2-ylmethyl)-1H-imidazo[4,5-c]quinolin-2-amine
CID 66571407
7-(3,5-dimethylisoxazol-4-yl)-8-methoxy-N-(2-methoxyethyl)-1-((R)-1-(pyridin-2-yl)ethyl)-1H-imidazo[4,5-c]quinolin-2-amine
CID 66571469

Frequently Asked Questions

What is the IUPAC name of [4-(6-chloroquinolin-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methanol?
The IUPAC name of [4-(6-chloroquinolin-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methanol (CID 90395841) is [4-(6-chloroquinolin-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methanol.
What is the SMILES notation for [4-(6-chloroquinolin-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methanol?
The canonical SMILES for [4-(6-chloroquinolin-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methanol is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(CO)nc(-c3ccnc4ccc(Cl)cc34)c12.
What is the InChIKey of [4-(6-chloroquinolin-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methanol?
The InChIKey is JMCQEWNAFOZIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O3/c1-12-23(13(2)35-32-12)18-9-20-17(10-21(18)34-3)24-25(30-22(11-33)31-26(24)29-20)15-6-7-28-19-5-4-14(27)8-16(15)19/h4-10,33H,11H2,1-3H3,(H,29,30,31).
What are the key properties of [4-(6-chloroquinolin-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methanol?
[4-(6-chloroquinolin-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methanol has a molecular weight of 485.93 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chloroquinolin-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methanol is sourced from PubChem (CID 90395841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).