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

C40H43N3 — CID 158937448

IUPACN-[(R)-[6-[(2S)-2-methyl-1,2,3,4-tetrahydroquinolin-8-yl]-2-pyridinyl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline
SMILESCC(C)c1cccc(C(C)C)c1N[C@@H](c1cccc(-c2cccc3c2N[C@@H](C)CC3)n1)c1ccccc1-c1ccccc1
InChIInChI=1S/C40H43N3/c1-26(2)31-19-12-20-32(27(3)4)39(31)43-40(34-18-10-9-17-33(34)29-14-7-6-8-15-29)37-23-13-22-36(42-37)35-21-11-16-30-25-24-28(5)41-38(30)35/h6-23,26-28,40-41,43H,24-25H2,1-5H3/t28-,40+/m0/s1
InChIKeyVNEDGZDZEFIZQF-NLHMWIQVSA-N
MW565.81 g/mol
LogP10.61
Rot. Bonds8

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

N-[(R)-[6-[(2S)-2-methyl-1,2,3,4-tetrahydroquinolin-8-yl]-2-pyridinyl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline (PubChem CID 158937448) has the molecular formula C40H43N3 and a molecular weight of 565.81 g/mol. Its IUPAC name is N-[(R)-[6-[(2S)-2-methyl-1,2,3,4-tetrahydroquinolin-8-yl]-2-pyridinyl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline.

Molecular Properties

Compound NameN-[(R)-[6-[(2S)-2-methyl-1,2,3,4-tetrahydroquinolin-8-yl]-2-pyridinyl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline
PubChem CID158937448
Molecular FormulaC40H43N3
Molecular Weight565.81 g/mol
Exact Mass565.35
IUPAC NameN-[(R)-[6-[(2S)-2-methyl-1,2,3,4-tetrahydroquinolin-8-yl]-2-pyridinyl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline
SMILESCC(C)c1cccc(C(C)C)c1N[C@@H](c1cccc(-c2cccc3c2N[C@@H](C)CC3)n1)c1ccccc1-c1ccccc1
InChIInChI=1S/C40H43N3/c1-26(2)31-19-12-20-32(27(3)4)39(31)43-40(34-18-10-9-17-33(34)29-14-7-6-8-15-29)37-23-13-22-36(42-37)35-21-11-16-30-25-24-28(5)41-38(30)35/h6-23,26-28,40-41,43H,24-25H2,1-5H3/t28-,40+/m0/s1
InChIKeyVNEDGZDZEFIZQF-NLHMWIQVSA-N
XLogP10.61
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.81
LogP ≤ 510.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-[6-[(2S)-2-methyl-1,2,3,4-tetrahydroquinolin-8-yl]-2-pyridinyl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline?
The IUPAC name of N-[(R)-[6-[(2S)-2-methyl-1,2,3,4-tetrahydroquinolin-8-yl]-2-pyridinyl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline (CID 158937448) is N-[(R)-[6-[(2S)-2-methyl-1,2,3,4-tetrahydroquinolin-8-yl]-2-pyridinyl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline.
What is the SMILES notation for N-[(R)-[6-[(2S)-2-methyl-1,2,3,4-tetrahydroquinolin-8-yl]-2-pyridinyl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline?
The canonical SMILES for N-[(R)-[6-[(2S)-2-methyl-1,2,3,4-tetrahydroquinolin-8-yl]-2-pyridinyl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline is CC(C)c1cccc(C(C)C)c1N[C@@H](c1cccc(-c2cccc3c2N[C@@H](C)CC3)n1)c1ccccc1-c1ccccc1.
What is the InChIKey of N-[(R)-[6-[(2S)-2-methyl-1,2,3,4-tetrahydroquinolin-8-yl]-2-pyridinyl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline?
The InChIKey is VNEDGZDZEFIZQF-NLHMWIQVSA-N. The full InChI is InChI=1S/C40H43N3/c1-26(2)31-19-12-20-32(27(3)4)39(31)43-40(34-18-10-9-17-33(34)29-14-7-6-8-15-29)37-23-13-22-36(42-37)35-21-11-16-30-25-24-28(5)41-38(30)35/h6-23,26-28,40-41,43H,24-25H2,1-5H3/t28-,40+/m0/s1.
What are the key properties of N-[(R)-[6-[(2S)-2-methyl-1,2,3,4-tetrahydroquinolin-8-yl]-2-pyridinyl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline?
N-[(R)-[6-[(2S)-2-methyl-1,2,3,4-tetrahydroquinolin-8-yl]-2-pyridinyl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline has a molecular weight of 565.81 g/mol, XLogP of 10.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[6-[(2S)-2-methyl-1,2,3,4-tetrahydroquinolin-8-yl]-2-pyridinyl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 158937448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).