3-[(1S,3R)-3-[5-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole

C27H25N9O2 — CID 127033002

IUPAC3-[(1S,3R)-3-[5-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole
SMILESCOc1cccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@](c4cnn(C)c4)(c4noc(C)n4)N3)[nH]2)n1
InChIInChI=1S/C27H25N9O2/c1-15-30-26(35-38-15)27(16-12-29-36(2)14-16)24-18(17-7-4-5-8-19(17)32-24)11-21(34-27)25-28-13-22(33-25)20-9-6-10-23(31-20)37-3/h4-10,12-14,21,32,34H,11H2,1-3H3,(H,28,33)/t21-,27+/m1/s1
InChIKeyMBFARSZGJXRMQQ-ZBLYBZFDSA-N
MW507.56 g/mol
LogP3.57
Rot. Bonds5

About 3-[(1S,3R)-3-[5-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole

3-[(1S,3R)-3-[5-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole (PubChem CID 127033002) has the molecular formula C27H25N9O2 and a molecular weight of 507.56 g/mol. Its IUPAC name is 3-[(1S,3R)-3-[5-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(1S,3R)-3-[5-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole
PubChem CID127033002
Molecular FormulaC27H25N9O2
Molecular Weight507.56 g/mol
Exact Mass507.21
IUPAC Name3-[(1S,3R)-3-[5-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole
SMILESCOc1cccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@](c4cnn(C)c4)(c4noc(C)n4)N3)[nH]2)n1
InChIInChI=1S/C27H25N9O2/c1-15-30-26(35-38-15)27(16-12-29-36(2)14-16)24-18(17-7-4-5-8-19(17)32-24)11-21(34-27)25-28-13-22(33-25)20-9-6-10-23(31-20)37-3/h4-10,12-14,21,32,34H,11H2,1-3H3,(H,28,33)/t21-,27+/m1/s1
InChIKeyMBFARSZGJXRMQQ-ZBLYBZFDSA-N
XLogP3.57
TPSA135.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R)-3-[5-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[(1S,3R)-3-[5-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole (CID 127033002) is 3-[(1S,3R)-3-[5-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(1S,3R)-3-[5-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(1S,3R)-3-[5-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole is COc1cccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@](c4cnn(C)c4)(c4noc(C)n4)N3)[nH]2)n1.
What is the InChIKey of 3-[(1S,3R)-3-[5-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is MBFARSZGJXRMQQ-ZBLYBZFDSA-N. The full InChI is InChI=1S/C27H25N9O2/c1-15-30-26(35-38-15)27(16-12-29-36(2)14-16)24-18(17-7-4-5-8-19(17)32-24)11-21(34-27)25-28-13-22(33-25)20-9-6-10-23(31-20)37-3/h4-10,12-14,21,32,34H,11H2,1-3H3,(H,28,33)/t21-,27+/m1/s1.
What are the key properties of 3-[(1S,3R)-3-[5-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole?
3-[(1S,3R)-3-[5-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 507.56 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R)-3-[5-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 127033002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).