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

C28H25N5O2 — CID 90387666

IUPAC4-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)nn(-c4ccccc4)c3C)c12
InChIInChI=1S/C28H25N5O2/c1-15-25(17(3)33(31-15)19-9-7-6-8-10-19)28-27-20-14-24(34-5)21(26-16(2)32-35-18(26)4)13-23(20)30-22(27)11-12-29-28/h6-14,30H,1-5H3
InChIKeyKBURYWYOIOYLEJ-UHFFFAOYSA-N
MW463.54 g/mol
LogP6.47
Rot. Bonds4

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

4-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 90387666) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 4-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID90387666
Molecular FormulaC28H25N5O2
Molecular Weight463.54 g/mol
Exact Mass463.20
IUPAC Name4-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)nn(-c4ccccc4)c3C)c12
InChIInChI=1S/C28H25N5O2/c1-15-25(17(3)33(31-15)19-9-7-6-8-10-19)28-27-20-14-24(34-5)21(26-16(2)32-35-18(26)4)13-23(20)30-22(27)11-12-29-28/h6-14,30H,1-5H3
InChIKeyKBURYWYOIOYLEJ-UHFFFAOYSA-N
XLogP6.47
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 90387666) is 4-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)nn(-c4ccccc4)c3C)c12.
What is the InChIKey of 4-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is KBURYWYOIOYLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2/c1-15-25(17(3)33(31-15)19-9-7-6-8-10-19)28-27-20-14-24(34-5)21(26-16(2)32-35-18(26)4)13-23(20)30-22(27)11-12-29-28/h6-14,30H,1-5H3.
What are the key properties of 4-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
4-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 463.54 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90387666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).