3-tert-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2-dihydroquinoline-4-carboxamide

C24H28N6O — CID 171476967

IUPAC3-tert-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2-dihydroquinoline-4-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)C2=C(C(C)(C)C)CNc3ccccc32)n1
InChIInChI=1S/C24H28N6O/c1-15(2)30-14-26-29-22(30)19-11-8-12-20(27-19)28-23(31)21-16-9-6-7-10-18(16)25-13-17(21)24(3,4)5/h6-12,14-15,25H,13H2,1-5H3,(H,27,28,31)
InChIKeyUWOMXGAFKFMDRW-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.78
Rot. Bonds4

About 3-tert-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2-dihydroquinoline-4-carboxamide

3-tert-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2-dihydroquinoline-4-carboxamide (PubChem CID 171476967) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-tert-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2-dihydroquinoline-4-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2-dihydroquinoline-4-carboxamide
PubChem CID171476967
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name3-tert-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2-dihydroquinoline-4-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)C2=C(C(C)(C)C)CNc3ccccc32)n1
InChIInChI=1S/C24H28N6O/c1-15(2)30-14-26-29-22(30)19-11-8-12-20(27-19)28-23(31)21-16-9-6-7-10-18(16)25-13-17(21)24(3,4)5/h6-12,14-15,25H,13H2,1-5H3,(H,27,28,31)
InChIKeyUWOMXGAFKFMDRW-UHFFFAOYSA-N
XLogP4.78
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2-dihydroquinoline-4-carboxamide?
The IUPAC name of 3-tert-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2-dihydroquinoline-4-carboxamide (CID 171476967) is 3-tert-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2-dihydroquinoline-4-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2-dihydroquinoline-4-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2-dihydroquinoline-4-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)C2=C(C(C)(C)C)CNc3ccccc32)n1.
What is the InChIKey of 3-tert-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2-dihydroquinoline-4-carboxamide?
The InChIKey is UWOMXGAFKFMDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c1-15(2)30-14-26-29-22(30)19-11-8-12-20(27-19)28-23(31)21-16-9-6-7-10-18(16)25-13-17(21)24(3,4)5/h6-12,14-15,25H,13H2,1-5H3,(H,27,28,31).
What are the key properties of 3-tert-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2-dihydroquinoline-4-carboxamide?
3-tert-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2-dihydroquinoline-4-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2-dihydroquinoline-4-carboxamide is sourced from PubChem (CID 171476967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).