5-methyl-3-[(1R,3R)-1-(1-methylpyrazol-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,2,4-oxadiazole

C27H24N8O — CID 127030549

IUPAC5-methyl-3-[(1R,3R)-1-(1-methylpyrazol-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,2,4-oxadiazole
SMILESCc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccccc4)[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIInChI=1S/C27H24N8O/c1-16-30-26(34-36-16)27(18-13-29-35(2)15-18)24-20(19-10-6-7-11-21(19)31-24)12-22(33-27)25-28-14-23(32-25)17-8-4-3-5-9-17/h3-11,13-15,22,31,33H,12H2,1-2H3,(H,28,32)/t22-,27-/m1/s1
InChIKeyJZNABXYYUQKYEX-AJTFRIOCSA-N
MW476.54 g/mol
LogP4.16
Rot. Bonds4

About 5-methyl-3-[(1R,3R)-1-(1-methylpyrazol-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,2,4-oxadiazole

5-methyl-3-[(1R,3R)-1-(1-methylpyrazol-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,2,4-oxadiazole (PubChem CID 127030549) has the molecular formula C27H24N8O and a molecular weight of 476.54 g/mol. Its IUPAC name is 5-methyl-3-[(1R,3R)-1-(1-methylpyrazol-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-methyl-3-[(1R,3R)-1-(1-methylpyrazol-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,2,4-oxadiazole
PubChem CID127030549
Molecular FormulaC27H24N8O
Molecular Weight476.54 g/mol
Exact Mass476.21
IUPAC Name5-methyl-3-[(1R,3R)-1-(1-methylpyrazol-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,2,4-oxadiazole
SMILESCc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccccc4)[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIInChI=1S/C27H24N8O/c1-16-30-26(34-36-16)27(18-13-29-35(2)15-18)24-20(19-10-6-7-11-21(19)31-24)12-22(33-27)25-28-14-23(32-25)17-8-4-3-5-9-17/h3-11,13-15,22,31,33H,12H2,1-2H3,(H,28,32)/t22-,27-/m1/s1
InChIKeyJZNABXYYUQKYEX-AJTFRIOCSA-N
XLogP4.16
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(1R,3R)-1-(1-methylpyrazol-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-methyl-3-[(1R,3R)-1-(1-methylpyrazol-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,2,4-oxadiazole (CID 127030549) is 5-methyl-3-[(1R,3R)-1-(1-methylpyrazol-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-methyl-3-[(1R,3R)-1-(1-methylpyrazol-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-methyl-3-[(1R,3R)-1-(1-methylpyrazol-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,2,4-oxadiazole is Cc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccccc4)[nH]3)Cc3c2[nH]c2ccccc32)no1.
What is the InChIKey of 5-methyl-3-[(1R,3R)-1-(1-methylpyrazol-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,2,4-oxadiazole?
The InChIKey is JZNABXYYUQKYEX-AJTFRIOCSA-N. The full InChI is InChI=1S/C27H24N8O/c1-16-30-26(34-36-16)27(18-13-29-35(2)15-18)24-20(19-10-6-7-11-21(19)31-24)12-22(33-27)25-28-14-23(32-25)17-8-4-3-5-9-17/h3-11,13-15,22,31,33H,12H2,1-2H3,(H,28,32)/t22-,27-/m1/s1.
What are the key properties of 5-methyl-3-[(1R,3R)-1-(1-methylpyrazol-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,2,4-oxadiazole?
5-methyl-3-[(1R,3R)-1-(1-methylpyrazol-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,2,4-oxadiazole has a molecular weight of 476.54 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(1R,3R)-1-(1-methylpyrazol-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 127030549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).