(1R,2S)-1-(6-bromoquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol

C31H29BrN2O — CID 53322408

IUPAC(1R,2S)-1-(6-bromoquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILESCN(C)CC[C@@](O)(c1cccc2ccccc12)[C@H](c1ccccc1)c1cnc2ccc(Br)cc2c1
InChIInChI=1S/C31H29BrN2O/c1-34(2)18-17-31(35,28-14-8-12-22-9-6-7-13-27(22)28)30(23-10-4-3-5-11-23)25-19-24-20-26(32)15-16-29(24)33-21-25/h3-16,19-21,30,35H,17-18H2,1-2H3/t30-,31-/m1/s1
InChIKeyCAZMLEZKNNXBTD-FIRIVFDPSA-N
MW525.49 g/mol
LogP7.12
Rot. Bonds7

About (1R,2S)-1-(6-bromoquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol

(1R,2S)-1-(6-bromoquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol (PubChem CID 53322408) has the molecular formula C31H29BrN2O and a molecular weight of 525.49 g/mol. Its IUPAC name is (1R,2S)-1-(6-bromoquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-(6-bromoquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
PubChem CID53322408
Molecular FormulaC31H29BrN2O
Molecular Weight525.49 g/mol
Exact Mass524.15
IUPAC Name(1R,2S)-1-(6-bromoquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILESCN(C)CC[C@@](O)(c1cccc2ccccc12)[C@H](c1ccccc1)c1cnc2ccc(Br)cc2c1
InChIInChI=1S/C31H29BrN2O/c1-34(2)18-17-31(35,28-14-8-12-22-9-6-7-13-27(22)28)30(23-10-4-3-5-11-23)25-19-24-20-26(32)15-16-29(24)33-21-25/h3-16,19-21,30,35H,17-18H2,1-2H3/t30-,31-/m1/s1
InChIKeyCAZMLEZKNNXBTD-FIRIVFDPSA-N
XLogP7.12
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.49
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(6-bromoquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The IUPAC name of (1R,2S)-1-(6-bromoquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol (CID 53322408) is (1R,2S)-1-(6-bromoquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol.
What is the SMILES notation for (1R,2S)-1-(6-bromoquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The canonical SMILES for (1R,2S)-1-(6-bromoquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol is CN(C)CC[C@@](O)(c1cccc2ccccc12)[C@H](c1ccccc1)c1cnc2ccc(Br)cc2c1.
What is the InChIKey of (1R,2S)-1-(6-bromoquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The InChIKey is CAZMLEZKNNXBTD-FIRIVFDPSA-N. The full InChI is InChI=1S/C31H29BrN2O/c1-34(2)18-17-31(35,28-14-8-12-22-9-6-7-13-27(22)28)30(23-10-4-3-5-11-23)25-19-24-20-26(32)15-16-29(24)33-21-25/h3-16,19-21,30,35H,17-18H2,1-2H3/t30-,31-/m1/s1.
What are the key properties of (1R,2S)-1-(6-bromoquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
(1R,2S)-1-(6-bromoquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol has a molecular weight of 525.49 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(6-bromoquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol is sourced from PubChem (CID 53322408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).