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

C30H30N6O — CID 138525677

IUPAC3-(4-tert-butylphenyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3cc(-c4ccc(C(C)(C)C)cc4)cnc3c2)n1
InChIInChI=1S/C30H30N6O/c1-19(2)36-18-32-35-28(36)25-7-6-8-27(33-25)34-29(37)22-10-9-21-15-23(17-31-26(21)16-22)20-11-13-24(14-12-20)30(3,4)5/h6-19H,1-5H3,(H,33,34,37)
InChIKeyVSZKTNOZQVVSJT-UHFFFAOYSA-N
MW490.61 g/mol
LogP6.69
Rot. Bonds5

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

3-(4-tert-butylphenyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide (PubChem CID 138525677) has the molecular formula C30H30N6O and a molecular weight of 490.61 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide
PubChem CID138525677
Molecular FormulaC30H30N6O
Molecular Weight490.61 g/mol
Exact Mass490.25
IUPAC Name3-(4-tert-butylphenyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3cc(-c4ccc(C(C)(C)C)cc4)cnc3c2)n1
InChIInChI=1S/C30H30N6O/c1-19(2)36-18-32-35-28(36)25-7-6-8-27(33-25)34-29(37)22-10-9-21-15-23(17-31-26(21)16-22)20-11-13-24(14-12-20)30(3,4)5/h6-19H,1-5H3,(H,33,34,37)
InChIKeyVSZKTNOZQVVSJT-UHFFFAOYSA-N
XLogP6.69
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide (CID 138525677) is 3-(4-tert-butylphenyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3cc(-c4ccc(C(C)(C)C)cc4)cnc3c2)n1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide?
The InChIKey is VSZKTNOZQVVSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O/c1-19(2)36-18-32-35-28(36)25-7-6-8-27(33-25)34-29(37)22-10-9-21-15-23(17-31-26(21)16-22)20-11-13-24(14-12-20)30(3,4)5/h6-19H,1-5H3,(H,33,34,37).
What are the key properties of 3-(4-tert-butylphenyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide?
3-(4-tert-butylphenyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide has a molecular weight of 490.61 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide is sourced from PubChem (CID 138525677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).