2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide

C28H34N8O — CID 138525730

IUPAC2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3ccc(N4CCN(C(C)(C)C)CC4)nc3c2)n1
InChIInChI=1S/C28H34N8O/c1-19(2)36-18-29-33-26(36)22-7-6-8-24(30-22)32-27(37)21-10-9-20-11-12-25(31-23(20)17-21)34-13-15-35(16-14-34)28(3,4)5/h6-12,17-19H,13-16H2,1-5H3,(H,30,32,37)
InChIKeyDNKMUEQXSSLCLR-UHFFFAOYSA-N
MW498.64 g/mol
LogP4.64
Rot. Bonds5

About 2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide

2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide (PubChem CID 138525730) has the molecular formula C28H34N8O and a molecular weight of 498.64 g/mol. Its IUPAC name is 2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide
PubChem CID138525730
Molecular FormulaC28H34N8O
Molecular Weight498.64 g/mol
Exact Mass498.29
IUPAC Name2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3ccc(N4CCN(C(C)(C)C)CC4)nc3c2)n1
InChIInChI=1S/C28H34N8O/c1-19(2)36-18-29-33-26(36)22-7-6-8-24(30-22)32-27(37)21-10-9-20-11-12-25(31-23(20)17-21)34-13-15-35(16-14-34)28(3,4)5/h6-12,17-19H,13-16H2,1-5H3,(H,30,32,37)
InChIKeyDNKMUEQXSSLCLR-UHFFFAOYSA-N
XLogP4.64
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide?
The IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide (CID 138525730) is 2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide.
What is the SMILES notation for 2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide?
The canonical SMILES for 2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3ccc(N4CCN(C(C)(C)C)CC4)nc3c2)n1.
What is the InChIKey of 2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide?
The InChIKey is DNKMUEQXSSLCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O/c1-19(2)36-18-29-33-26(36)22-7-6-8-24(30-22)32-27(37)21-10-9-20-11-12-25(31-23(20)17-21)34-13-15-35(16-14-34)28(3,4)5/h6-12,17-19H,13-16H2,1-5H3,(H,30,32,37).
What are the key properties of 2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide?
2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide has a molecular weight of 498.64 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide is sourced from PubChem (CID 138525730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).