4-[8-methoxy-1-(5-methyl-3-phenyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

C27H23N5O2 — CID 90388155

IUPAC4-[8-methoxy-1-(5-methyl-3-phenyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(-c4ccccc4)n[nH]c3C)c12
InChIInChI=1S/C27H23N5O2/c1-14-24(26(31-30-14)17-8-6-5-7-9-17)27-25-18-13-22(33-4)19(23-15(2)32-34-16(23)3)12-21(18)29-20(25)10-11-28-27/h5-13,29H,1-4H3,(H,30,31)
InChIKeyZJTYXGWJNWESQV-UHFFFAOYSA-N
MW449.51 g/mol
LogP6.36
Rot. Bonds4

About 4-[8-methoxy-1-(5-methyl-3-phenyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

4-[8-methoxy-1-(5-methyl-3-phenyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 90388155) has the molecular formula C27H23N5O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 4-[8-methoxy-1-(5-methyl-3-phenyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[8-methoxy-1-(5-methyl-3-phenyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID90388155
Molecular FormulaC27H23N5O2
Molecular Weight449.51 g/mol
Exact Mass449.19
IUPAC Name4-[8-methoxy-1-(5-methyl-3-phenyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(-c4ccccc4)n[nH]c3C)c12
InChIInChI=1S/C27H23N5O2/c1-14-24(26(31-30-14)17-8-6-5-7-9-17)27-25-18-13-22(33-4)19(23-15(2)32-34-16(23)3)12-21(18)29-20(25)10-11-28-27/h5-13,29H,1-4H3,(H,30,31)
InChIKeyZJTYXGWJNWESQV-UHFFFAOYSA-N
XLogP6.36
TPSA92.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[8-methoxy-1-(5-methyl-3-phenyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[8-methoxy-1-(5-methyl-3-phenyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 90388155) is 4-[8-methoxy-1-(5-methyl-3-phenyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[8-methoxy-1-(5-methyl-3-phenyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[8-methoxy-1-(5-methyl-3-phenyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(-c4ccccc4)n[nH]c3C)c12.
What is the InChIKey of 4-[8-methoxy-1-(5-methyl-3-phenyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is ZJTYXGWJNWESQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2/c1-14-24(26(31-30-14)17-8-6-5-7-9-17)27-25-18-13-22(33-4)19(23-15(2)32-34-16(23)3)12-21(18)29-20(25)10-11-28-27/h5-13,29H,1-4H3,(H,30,31).
What are the key properties of 4-[8-methoxy-1-(5-methyl-3-phenyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
4-[8-methoxy-1-(5-methyl-3-phenyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 449.51 g/mol, XLogP of 6.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-methoxy-1-(5-methyl-3-phenyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90388155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).