N-[(S)-(4-tert-butylphenyl)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline

C38H47N3 — CID 157467887

About N-[(S)-(4-tert-butylphenyl)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline

N-[(S)-(4-tert-butylphenyl)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline (PubChem CID 157467887) has the molecular formula C38H47N3 and a molecular weight of 545.82 g/mol. Its IUPAC name is N-[(S)-(4-tert-butylphenyl)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline.

Molecular Properties

• Compound Name: N-[(S)-(4-tert-butylphenyl)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline
• PubChem CID: 157467887
• Molecular Formula: C38H47N3
• Molecular Weight: 545.82 g/mol
• Exact Mass: 545.38
• IUPAC Name: N-[(S)-(4-tert-butylphenyl)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline
• SMILES: CC1CCc2cccc(-c3cccc([C@@H](Nc4c(C(C)C)cccc4C(C)C)c4ccc(C(C)(C)C)cc4)n3)c2N1
• InChI: InChI=1S/C38H47N3/c1-24(2)30-13-10-14-31(25(3)4)37(30)41-36(28-20-22-29(23-21-28)38(6,7)8)34-17-11-16-33(40-34)32-15-9-12-27-19-18-26(5)39-35(27)32/h9-17,20-26,36,39,41H,18-19H2,1-8H3/t26?,36-/m0/s1
• InChIKey: JVSFBXFYDSUMDA-CXRNNAKRSA-N
• XLogP: 10.24
• TPSA: 36.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.82
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-tert-butylphenyl)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline?

The IUPAC name of N-[(S)-(4-tert-butylphenyl)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline (CID 157467887) is N-[(S)-(4-tert-butylphenyl)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline.

What is the SMILES notation for N-[(S)-(4-tert-butylphenyl)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline?

The canonical SMILES for N-[(S)-(4-tert-butylphenyl)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline is CC1CCc2cccc(-c3cccc([C@@H](Nc4c(C(C)C)cccc4C(C)C)c4ccc(C(C)(C)C)cc4)n3)c2N1.

What is the InChIKey of N-[(S)-(4-tert-butylphenyl)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline?

The InChIKey is JVSFBXFYDSUMDA-CXRNNAKRSA-N. The full InChI is InChI=1S/C38H47N3/c1-24(2)30-13-10-14-31(25(3)4)37(30)41-36(28-20-22-29(23-21-28)38(6,7)8)34-17-11-16-33(40-34)32-15-9-12-27-19-18-26(5)39-35(27)32/h9-17,20-26,36,39,41H,18-19H2,1-8H3/t26?,36-/m0/s1.

What are the key properties of N-[(S)-(4-tert-butylphenyl)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline?

N-[(S)-(4-tert-butylphenyl)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline has a molecular weight of 545.82 g/mol, XLogP of 10.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(4-tert-butylphenyl)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 157467887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).