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

C30H24N6O3S — CID 158911701

IUPAC4-[6-methoxy-2-methyl-4-[[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cc3sc(-c4ncco4)nc3-c3ccccc3)c12
InChIInChI=1S/C30H24N6O3S/c1-15-25(16(2)39-36-15)20-12-21-19(13-23(20)37-4)26-22(32-17(3)33-28(26)34-21)14-24-27(18-8-6-5-7-9-18)35-30(40-24)29-31-10-11-38-29/h5-13H,14H2,1-4H3,(H,32,33,34)
InChIKeyJGSRGQBNZKLABS-UHFFFAOYSA-N
MW548.63 g/mol
LogP7.07
Rot. Bonds6

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

4-[6-methoxy-2-methyl-4-[[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 158911701) has the molecular formula C30H24N6O3S and a molecular weight of 548.63 g/mol. Its IUPAC name is 4-[6-methoxy-2-methyl-4-[[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[6-methoxy-2-methyl-4-[[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID158911701
Molecular FormulaC30H24N6O3S
Molecular Weight548.63 g/mol
Exact Mass548.16
IUPAC Name4-[6-methoxy-2-methyl-4-[[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cc3sc(-c4ncco4)nc3-c3ccccc3)c12
InChIInChI=1S/C30H24N6O3S/c1-15-25(16(2)39-36-15)20-12-21-19(13-23(20)37-4)26-22(32-17(3)33-28(26)34-21)14-24-27(18-8-6-5-7-9-18)35-30(40-24)29-31-10-11-38-29/h5-13H,14H2,1-4H3,(H,32,33,34)
InChIKeyJGSRGQBNZKLABS-UHFFFAOYSA-N
XLogP7.07
TPSA115.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-2-methyl-4-[[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[6-methoxy-2-methyl-4-[[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 158911701) is 4-[6-methoxy-2-methyl-4-[[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]methyl]-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-[[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[6-methoxy-2-methyl-4-[[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cc3sc(-c4ncco4)nc3-c3ccccc3)c12.
What is the InChIKey of 4-[6-methoxy-2-methyl-4-[[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is JGSRGQBNZKLABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O3S/c1-15-25(16(2)39-36-15)20-12-21-19(13-23(20)37-4)26-22(32-17(3)33-28(26)34-21)14-24-27(18-8-6-5-7-9-18)35-30(40-24)29-31-10-11-38-29/h5-13H,14H2,1-4H3,(H,32,33,34).
What are the key properties of 4-[6-methoxy-2-methyl-4-[[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
4-[6-methoxy-2-methyl-4-[[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 548.63 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-2-methyl-4-[[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 158911701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).