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

C37H45N3 — CID 161153078

IUPACN-[(S)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline
SMILESCC1CCc2cccc(-c3cccc([C@@H](Nc4c(C(C)C)cccc4C(C)C)c4ccccc4C(C)C)n3)c2N1
InChIInChI=1S/C37H45N3/c1-23(2)28-14-8-9-15-31(28)37(40-36-29(24(3)4)16-11-17-30(36)25(5)6)34-20-12-19-33(39-34)32-18-10-13-27-22-21-26(7)38-35(27)32/h8-20,23-26,37-38,40H,21-22H2,1-7H3/t26?,37-/m0/s1
InChIKeyHOUUJFUWKOGJRX-KUBUABPASA-N
MW531.79 g/mol
LogP10.07
Rot. Bonds8

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

N-[(S)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline (PubChem CID 161153078) has the molecular formula C37H45N3 and a molecular weight of 531.79 g/mol. Its IUPAC name is N-[(S)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline.

Molecular Properties

Compound NameN-[(S)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline
PubChem CID161153078
Molecular FormulaC37H45N3
Molecular Weight531.79 g/mol
Exact Mass531.36
IUPAC NameN-[(S)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline
SMILESCC1CCc2cccc(-c3cccc([C@@H](Nc4c(C(C)C)cccc4C(C)C)c4ccccc4C(C)C)n3)c2N1
InChIInChI=1S/C37H45N3/c1-23(2)28-14-8-9-15-31(28)37(40-36-29(24(3)4)16-11-17-30(36)25(5)6)34-20-12-19-33(39-34)32-18-10-13-27-22-21-26(7)38-35(27)32/h8-20,23-26,37-38,40H,21-22H2,1-7H3/t26?,37-/m0/s1
InChIKeyHOUUJFUWKOGJRX-KUBUABPASA-N
XLogP10.07
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.79
LogP ≤ 510.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(S)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline?
The IUPAC name of N-[(S)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline (CID 161153078) is N-[(S)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline.
What is the SMILES notation for N-[(S)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline?
The canonical SMILES for N-[(S)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline is CC1CCc2cccc(-c3cccc([C@@H](Nc4c(C(C)C)cccc4C(C)C)c4ccccc4C(C)C)n3)c2N1.
What is the InChIKey of N-[(S)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline?
The InChIKey is HOUUJFUWKOGJRX-KUBUABPASA-N. The full InChI is InChI=1S/C37H45N3/c1-23(2)28-14-8-9-15-31(28)37(40-36-29(24(3)4)16-11-17-30(36)25(5)6)34-20-12-19-33(39-34)32-18-10-13-27-22-21-26(7)38-35(27)32/h8-20,23-26,37-38,40H,21-22H2,1-7H3/t26?,37-/m0/s1.
What are the key properties of N-[(S)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline?
N-[(S)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline has a molecular weight of 531.79 g/mol, XLogP of 10.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 161153078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).