1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one

C27H40N6O — CID 159800652

About 1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one

1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one (PubChem CID 159800652) has the molecular formula C27H40N6O and a molecular weight of 464.66 g/mol. Its IUPAC name is 1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one.

Molecular Properties

• Compound Name: 1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one
• PubChem CID: 159800652
• Molecular Formula: C27H40N6O
• Molecular Weight: 464.66 g/mol
• Exact Mass: 464.33
• IUPAC Name: 1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one
• SMILES: CC(C)CCC(CC(=O)c1nc(N2CCN(C(C)(C)C)CC2)n[nH]1)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C27H40N6O/c1-19(2)10-11-20(16-21-18-28-23-9-7-6-8-22(21)23)17-24(34)25-29-26(31-30-25)32-12-14-33(15-13-32)27(3,4)5/h6-9,18-20,28H,10-17H2,1-5H3,(H,29,30,31)
• InChIKey: WLUWAJCBNRWQKZ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.66
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one?

The IUPAC name of 1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one (CID 159800652) is 1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one.

What is the SMILES notation for 1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one?

The canonical SMILES for 1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one is CC(C)CCC(CC(=O)c1nc(N2CCN(C(C)(C)C)CC2)n[nH]1)Cc1c[nH]c2ccccc12.

What is the InChIKey of 1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one?

The InChIKey is WLUWAJCBNRWQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O/c1-19(2)10-11-20(16-21-18-28-23-9-7-6-8-22(21)23)17-24(34)25-29-26(31-30-25)32-12-14-33(15-13-32)27(3,4)5/h6-9,18-20,28H,10-17H2,1-5H3,(H,29,30,31).

What are the key properties of 1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one?

1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one has a molecular weight of 464.66 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one is sourced from PubChem (CID 159800652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).