2-[benzyl(ethyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide

C29H29N7O — CID 138525696

IUPAC2-[benzyl(ethyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide
SMILESCCN(Cc1ccccc1)c1ccc2ccc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2n1
InChIInChI=1S/C29H29N7O/c1-4-35(18-21-9-6-5-7-10-21)27-16-15-22-13-14-23(17-25(22)32-27)29(37)33-26-12-8-11-24(31-26)28-34-30-19-36(28)20(2)3/h5-17,19-20H,4,18H2,1-3H3,(H,31,33,37)
InChIKeyNSPFXOVUXJDLIY-UHFFFAOYSA-N
MW491.60 g/mol
LogP5.75
Rot. Bonds8

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

2-[benzyl(ethyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide (PubChem CID 138525696) has the molecular formula C29H29N7O and a molecular weight of 491.60 g/mol. Its IUPAC name is 2-[benzyl(ethyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide.

Molecular Properties

Compound Name2-[benzyl(ethyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide
PubChem CID138525696
Molecular FormulaC29H29N7O
Molecular Weight491.60 g/mol
Exact Mass491.24
IUPAC Name2-[benzyl(ethyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide
SMILESCCN(Cc1ccccc1)c1ccc2ccc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2n1
InChIInChI=1S/C29H29N7O/c1-4-35(18-21-9-6-5-7-10-21)27-16-15-22-13-14-23(17-25(22)32-27)29(37)33-26-12-8-11-24(31-26)28-34-30-19-36(28)20(2)3/h5-17,19-20H,4,18H2,1-3H3,(H,31,33,37)
InChIKeyNSPFXOVUXJDLIY-UHFFFAOYSA-N
XLogP5.75
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(ethyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide?
The IUPAC name of 2-[benzyl(ethyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide (CID 138525696) is 2-[benzyl(ethyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide.
What is the SMILES notation for 2-[benzyl(ethyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide?
The canonical SMILES for 2-[benzyl(ethyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide is CCN(Cc1ccccc1)c1ccc2ccc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2n1.
What is the InChIKey of 2-[benzyl(ethyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide?
The InChIKey is NSPFXOVUXJDLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O/c1-4-35(18-21-9-6-5-7-10-21)27-16-15-22-13-14-23(17-25(22)32-27)29(37)33-26-12-8-11-24(31-26)28-34-30-19-36(28)20(2)3/h5-17,19-20H,4,18H2,1-3H3,(H,31,33,37).
What are the key properties of 2-[benzyl(ethyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide?
2-[benzyl(ethyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide has a molecular weight of 491.60 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(ethyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide is sourced from PubChem (CID 138525696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).