2-[3-(2-methylpropyl)-5-[1-(N-pyridin-2-ylanilino)-5,6,7,8-tetrahydroisoquinolin-3-yl]phenyl]phenol

C36H35N3O — CID 130320638

IUPAC2-[3-(2-methylpropyl)-5-[1-(N-pyridin-2-ylanilino)-5,6,7,8-tetrahydroisoquinolin-3-yl]phenyl]phenol
SMILESCC(C)Cc1cc(-c2cc3c(c(N(c4ccccc4)c4ccccn4)n2)CCCC3)cc(-c2ccccc2O)c1
InChIInChI=1S/C36H35N3O/c1-25(2)20-26-21-28(31-15-8-9-17-34(31)40)23-29(22-26)33-24-27-12-6-7-16-32(27)36(38-33)39(30-13-4-3-5-14-30)35-18-10-11-19-37-35/h3-5,8-11,13-15,17-19,21-25,40H,6-7,12,16,20H2,1-2H3
InChIKeyCKONZNKCUBJZKM-UHFFFAOYSA-N
MW525.70 g/mol
LogP9.06
Rot. Bonds7

About 2-[3-(2-methylpropyl)-5-[1-(N-pyridin-2-ylanilino)-5,6,7,8-tetrahydroisoquinolin-3-yl]phenyl]phenol

2-[3-(2-methylpropyl)-5-[1-(N-pyridin-2-ylanilino)-5,6,7,8-tetrahydroisoquinolin-3-yl]phenyl]phenol (PubChem CID 130320638) has the molecular formula C36H35N3O and a molecular weight of 525.70 g/mol. Its IUPAC name is 2-[3-(2-methylpropyl)-5-[1-(N-pyridin-2-ylanilino)-5,6,7,8-tetrahydroisoquinolin-3-yl]phenyl]phenol.

Molecular Properties

Compound Name2-[3-(2-methylpropyl)-5-[1-(N-pyridin-2-ylanilino)-5,6,7,8-tetrahydroisoquinolin-3-yl]phenyl]phenol
PubChem CID130320638
Molecular FormulaC36H35N3O
Molecular Weight525.70 g/mol
Exact Mass525.28
IUPAC Name2-[3-(2-methylpropyl)-5-[1-(N-pyridin-2-ylanilino)-5,6,7,8-tetrahydroisoquinolin-3-yl]phenyl]phenol
SMILESCC(C)Cc1cc(-c2cc3c(c(N(c4ccccc4)c4ccccn4)n2)CCCC3)cc(-c2ccccc2O)c1
InChIInChI=1S/C36H35N3O/c1-25(2)20-26-21-28(31-15-8-9-17-34(31)40)23-29(22-26)33-24-27-12-6-7-16-32(27)36(38-33)39(30-13-4-3-5-14-30)35-18-10-11-19-37-35/h3-5,8-11,13-15,17-19,21-25,40H,6-7,12,16,20H2,1-2H3
InChIKeyCKONZNKCUBJZKM-UHFFFAOYSA-N
XLogP9.06
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.70
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-(2-methylpropyl)-5-[1-(N-pyridin-2-ylanilino)-5,6,7,8-tetrahydroisoquinolin-3-yl]phenyl]phenol with MolForge

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Related Compounds

2-[4-[3-(2-methylpropyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol
CID 140873898
2-[4-(N-phenylanilino)-6-[3-(3-phenyl-N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol
CID 155627571
2-[6-[3-[4-(1-phenylethyl)-N-pyridin-2-ylanilino]phenyl]-2-pyridinyl]phenol
CID 164742080
2-[6-[3-(2,6-dimethyl-N-pyridin-2-ylanilino)phenyl]-4-phenyl-2-pyridinyl]phenol
CID 153304154
2-[4-[3-[N-(5,6,7,8-tetrahydroisoquinolin-1-yl)anilino]phenyl]-1,3-benzothiazol-2-yl]phenol
CID 140902900
4-tert-butyl-2-[3-tert-butyl-5-[6-(2,4,6-trimethyl-N-pyridin-2-ylanilino)-2-pyridinyl]benzene-6-id-1-yl]phenol;4-tert-butyl-2-[3-(2-methylpropyl)-5-[6-(N-pyridin-2-ylanilino)-2-pyridinyl]benzene-6-id-1-yl]phenol;2-[2-(3,5-ditert-butylphenyl)-5-[6-(N-pyridin-2-ylanilino)-2-pyridinyl]benzene-6-id-1-yl]phenol;methane;platinum;2-[3-[6-(N-pyridin-2-ylanilino)-2-pyridinyl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]phenol
CID 159302289
2-[6-[3-(2-phenyl-N-pyridin-2-ylanilino)phenyl]-4-(2,4,6-trimethyl-N-(2,4,6-trimethylphenyl)anilino)-2-pyridinyl]phenol
CID 155627594
2-[4-[3-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenol
CID 153280278
2-[4-tert-butyl-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4-(2-phenylpropan-2-yl)phenol
CID 164742517
2-[6-(2,6-dimethylphenyl)-2-[3-[naphthalen-1-yl(pyridin-2-yl)amino]-5-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenol
CID 153280522
2-[3-tert-butyl-5-[6-[naphthalen-1-yl(5,6,7,8-tetrahydroisoquinolin-3-yl)amino]-2-pyridinyl]phenyl]phenol
CID 140805963
2-[6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)benzene-6-id-1-yl]-4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]phenol;platinum
CID 164742406

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpropyl)-5-[1-(N-pyridin-2-ylanilino)-5,6,7,8-tetrahydroisoquinolin-3-yl]phenyl]phenol?
The IUPAC name of 2-[3-(2-methylpropyl)-5-[1-(N-pyridin-2-ylanilino)-5,6,7,8-tetrahydroisoquinolin-3-yl]phenyl]phenol (CID 130320638) is 2-[3-(2-methylpropyl)-5-[1-(N-pyridin-2-ylanilino)-5,6,7,8-tetrahydroisoquinolin-3-yl]phenyl]phenol.
What is the SMILES notation for 2-[3-(2-methylpropyl)-5-[1-(N-pyridin-2-ylanilino)-5,6,7,8-tetrahydroisoquinolin-3-yl]phenyl]phenol?
The canonical SMILES for 2-[3-(2-methylpropyl)-5-[1-(N-pyridin-2-ylanilino)-5,6,7,8-tetrahydroisoquinolin-3-yl]phenyl]phenol is CC(C)Cc1cc(-c2cc3c(c(N(c4ccccc4)c4ccccn4)n2)CCCC3)cc(-c2ccccc2O)c1.
What is the InChIKey of 2-[3-(2-methylpropyl)-5-[1-(N-pyridin-2-ylanilino)-5,6,7,8-tetrahydroisoquinolin-3-yl]phenyl]phenol?
The InChIKey is CKONZNKCUBJZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O/c1-25(2)20-26-21-28(31-15-8-9-17-34(31)40)23-29(22-26)33-24-27-12-6-7-16-32(27)36(38-33)39(30-13-4-3-5-14-30)35-18-10-11-19-37-35/h3-5,8-11,13-15,17-19,21-25,40H,6-7,12,16,20H2,1-2H3.
What are the key properties of 2-[3-(2-methylpropyl)-5-[1-(N-pyridin-2-ylanilino)-5,6,7,8-tetrahydroisoquinolin-3-yl]phenyl]phenol?
2-[3-(2-methylpropyl)-5-[1-(N-pyridin-2-ylanilino)-5,6,7,8-tetrahydroisoquinolin-3-yl]phenyl]phenol has a molecular weight of 525.70 g/mol, XLogP of 9.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpropyl)-5-[1-(N-pyridin-2-ylanilino)-5,6,7,8-tetrahydroisoquinolin-3-yl]phenyl]phenol is sourced from PubChem (CID 130320638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).