4-[2-methyl-7-(1H-1,2,4-triazol-5-yl)-3-[3-(1H-1,2,4-triazol-5-yl)quinolin-4-yl]benzimidazol-5-yl]morpholine

C25H22N10O — CID 134372030

IUPAC4-[2-methyl-7-(1H-1,2,4-triazol-5-yl)-3-[3-(1H-1,2,4-triazol-5-yl)quinolin-4-yl]benzimidazol-5-yl]morpholine
SMILESCc1nc2c(-c3ncn[nH]3)cc(N3CCOCC3)cc2n1-c1c(-c2ncn[nH]2)cnc2ccccc12
InChIInChI=1S/C25H22N10O/c1-15-31-22-18(24-27-13-29-32-24)10-16(34-6-8-36-9-7-34)11-21(22)35(15)23-17-4-2-3-5-20(17)26-12-19(23)25-28-14-30-33-25/h2-5,10-14H,6-9H2,1H3,(H,27,29,32)(H,28,30,33)
InChIKeyDJKQLJQOOYNLRY-UHFFFAOYSA-N
MW478.52 g/mol
LogP3.29
Rot. Bonds4

About 4-[2-methyl-7-(1H-1,2,4-triazol-5-yl)-3-[3-(1H-1,2,4-triazol-5-yl)quinolin-4-yl]benzimidazol-5-yl]morpholine

4-[2-methyl-7-(1H-1,2,4-triazol-5-yl)-3-[3-(1H-1,2,4-triazol-5-yl)quinolin-4-yl]benzimidazol-5-yl]morpholine (PubChem CID 134372030) has the molecular formula C25H22N10O and a molecular weight of 478.52 g/mol. Its IUPAC name is 4-[2-methyl-7-(1H-1,2,4-triazol-5-yl)-3-[3-(1H-1,2,4-triazol-5-yl)quinolin-4-yl]benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[2-methyl-7-(1H-1,2,4-triazol-5-yl)-3-[3-(1H-1,2,4-triazol-5-yl)quinolin-4-yl]benzimidazol-5-yl]morpholine
PubChem CID134372030
Molecular FormulaC25H22N10O
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC Name4-[2-methyl-7-(1H-1,2,4-triazol-5-yl)-3-[3-(1H-1,2,4-triazol-5-yl)quinolin-4-yl]benzimidazol-5-yl]morpholine
SMILESCc1nc2c(-c3ncn[nH]3)cc(N3CCOCC3)cc2n1-c1c(-c2ncn[nH]2)cnc2ccccc12
InChIInChI=1S/C25H22N10O/c1-15-31-22-18(24-27-13-29-32-24)10-16(34-6-8-36-9-7-34)11-21(22)35(15)23-17-4-2-3-5-20(17)26-12-19(23)25-28-14-30-33-25/h2-5,10-14H,6-9H2,1H3,(H,27,29,32)(H,28,30,33)
InChIKeyDJKQLJQOOYNLRY-UHFFFAOYSA-N
XLogP3.29
TPSA126.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-7-(1H-1,2,4-triazol-5-yl)-3-[3-(1H-1,2,4-triazol-5-yl)quinolin-4-yl]benzimidazol-5-yl]morpholine?
The IUPAC name of 4-[2-methyl-7-(1H-1,2,4-triazol-5-yl)-3-[3-(1H-1,2,4-triazol-5-yl)quinolin-4-yl]benzimidazol-5-yl]morpholine (CID 134372030) is 4-[2-methyl-7-(1H-1,2,4-triazol-5-yl)-3-[3-(1H-1,2,4-triazol-5-yl)quinolin-4-yl]benzimidazol-5-yl]morpholine.
What is the SMILES notation for 4-[2-methyl-7-(1H-1,2,4-triazol-5-yl)-3-[3-(1H-1,2,4-triazol-5-yl)quinolin-4-yl]benzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[2-methyl-7-(1H-1,2,4-triazol-5-yl)-3-[3-(1H-1,2,4-triazol-5-yl)quinolin-4-yl]benzimidazol-5-yl]morpholine is Cc1nc2c(-c3ncn[nH]3)cc(N3CCOCC3)cc2n1-c1c(-c2ncn[nH]2)cnc2ccccc12.
What is the InChIKey of 4-[2-methyl-7-(1H-1,2,4-triazol-5-yl)-3-[3-(1H-1,2,4-triazol-5-yl)quinolin-4-yl]benzimidazol-5-yl]morpholine?
The InChIKey is DJKQLJQOOYNLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N10O/c1-15-31-22-18(24-27-13-29-32-24)10-16(34-6-8-36-9-7-34)11-21(22)35(15)23-17-4-2-3-5-20(17)26-12-19(23)25-28-14-30-33-25/h2-5,10-14H,6-9H2,1H3,(H,27,29,32)(H,28,30,33).
What are the key properties of 4-[2-methyl-7-(1H-1,2,4-triazol-5-yl)-3-[3-(1H-1,2,4-triazol-5-yl)quinolin-4-yl]benzimidazol-5-yl]morpholine?
4-[2-methyl-7-(1H-1,2,4-triazol-5-yl)-3-[3-(1H-1,2,4-triazol-5-yl)quinolin-4-yl]benzimidazol-5-yl]morpholine has a molecular weight of 478.52 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-7-(1H-1,2,4-triazol-5-yl)-3-[3-(1H-1,2,4-triazol-5-yl)quinolin-4-yl]benzimidazol-5-yl]morpholine is sourced from PubChem (CID 134372030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).