5-[9-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole

C24H27N5O2 — CID 62707568

IUPAC5-[9-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1cc(C)nc(OCCCn2c3c(c4cc(-c5nc(C)no5)ccc42)CCCC3)n1
InChIInChI=1S/C24H27N5O2/c1-15-13-16(2)26-24(25-15)30-12-6-11-29-21-8-5-4-7-19(21)20-14-18(9-10-22(20)29)23-27-17(3)28-31-23/h9-10,13-14H,4-8,11-12H2,1-3H3
InChIKeyIIBHCNVPYWOTGX-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.75
Rot. Bonds6

About 5-[9-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole

5-[9-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 62707568) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 5-[9-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[9-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID62707568
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name5-[9-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1cc(C)nc(OCCCn2c3c(c4cc(-c5nc(C)no5)ccc42)CCCC3)n1
InChIInChI=1S/C24H27N5O2/c1-15-13-16(2)26-24(25-15)30-12-6-11-29-21-8-5-4-7-19(21)20-14-18(9-10-22(20)29)23-27-17(3)28-31-23/h9-10,13-14H,4-8,11-12H2,1-3H3
InChIKeyIIBHCNVPYWOTGX-UHFFFAOYSA-N
XLogP4.75
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[9-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[9-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[9-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole (CID 62707568) is 5-[9-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[9-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[9-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole is Cc1cc(C)nc(OCCCn2c3c(c4cc(-c5nc(C)no5)ccc42)CCCC3)n1.
What is the InChIKey of 5-[9-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is IIBHCNVPYWOTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-15-13-16(2)26-24(25-15)30-12-6-11-29-21-8-5-4-7-19(21)20-14-18(9-10-22(20)29)23-27-17(3)28-31-23/h9-10,13-14H,4-8,11-12H2,1-3H3.
What are the key properties of 5-[9-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole?
5-[9-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 417.51 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 62707568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).