(1R,2S)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol

C33H33NO2 — CID 166606618

IUPAC(1R,2S)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILESCOc1cc2ccccc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
InChIInChI=1S/C33H33NO2/c1-34(2)21-20-33(35,30-19-11-17-24-12-9-10-18-28(24)30)32(25-13-5-4-6-14-25)29-22-26-15-7-8-16-27(26)23-31(29)36-3/h4-19,22-23,32,35H,20-21H2,1-3H3/t32-,33-/m1/s1
InChIKeyPYSFRTOPPPLHHL-CZNDPXEESA-N
MW475.63 g/mol
LogP6.97
Rot. Bonds8

About (1R,2S)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol

(1R,2S)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol (PubChem CID 166606618) has the molecular formula C33H33NO2 and a molecular weight of 475.63 g/mol. Its IUPAC name is (1R,2S)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol.

Molecular Properties

Compound Name(1R,2S)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol
PubChem CID166606618
Molecular FormulaC33H33NO2
Molecular Weight475.63 g/mol
Exact Mass475.25
IUPAC Name(1R,2S)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILESCOc1cc2ccccc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
InChIInChI=1S/C33H33NO2/c1-34(2)21-20-33(35,30-19-11-17-24-12-9-10-18-28(24)30)32(25-13-5-4-6-14-25)29-22-26-15-7-8-16-27(26)23-31(29)36-3/h4-19,22-23,32,35H,20-21H2,1-3H3/t32-,33-/m1/s1
InChIKeyPYSFRTOPPPLHHL-CZNDPXEESA-N
XLogP6.97
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The IUPAC name of (1R,2S)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol (CID 166606618) is (1R,2S)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol.
What is the SMILES notation for (1R,2S)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The canonical SMILES for (1R,2S)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol is COc1cc2ccccc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12.
What is the InChIKey of (1R,2S)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The InChIKey is PYSFRTOPPPLHHL-CZNDPXEESA-N. The full InChI is InChI=1S/C33H33NO2/c1-34(2)21-20-33(35,30-19-11-17-24-12-9-10-18-28(24)30)32(25-13-5-4-6-14-25)29-22-26-15-7-8-16-27(26)23-31(29)36-3/h4-19,22-23,32,35H,20-21H2,1-3H3/t32-,33-/m1/s1.
What are the key properties of (1R,2S)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
(1R,2S)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol has a molecular weight of 475.63 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol is sourced from PubChem (CID 166606618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).