(1S,2R)-7-bromo-1-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-ol

C30H30Br2N2O2 — CID 127026044

IUPAC(1S,2R)-7-bromo-1-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-ol
SMILESCOc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@]1(O)c2cc(Br)ccc2CC[C@@H]1CN(C)C
InChIInChI=1S/C30H30Br2N2O2/c1-34(2)18-22-11-9-19-10-12-24(32)17-26(19)30(22,35)28(20-7-5-4-6-8-20)25-16-21-15-23(31)13-14-27(21)33-29(25)36-3/h4-8,10,12-17,22,28,35H,9,11,18H2,1-3H3/t22-,28-,30+/m1/s1
InChIKeyUIHSCFSMMAXZDY-BOGJOCPPSA-N
MW610.39 g/mol
LogP6.91
Rot. Bonds6

About (1S,2R)-7-bromo-1-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-ol

(1S,2R)-7-bromo-1-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-ol (PubChem CID 127026044) has the molecular formula C30H30Br2N2O2 and a molecular weight of 610.39 g/mol. Its IUPAC name is (1S,2R)-7-bromo-1-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-ol.

Molecular Properties

Compound Name(1S,2R)-7-bromo-1-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-ol
PubChem CID127026044
Molecular FormulaC30H30Br2N2O2
Molecular Weight610.39 g/mol
Exact Mass608.07
IUPAC Name(1S,2R)-7-bromo-1-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-ol
SMILESCOc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@]1(O)c2cc(Br)ccc2CC[C@@H]1CN(C)C
InChIInChI=1S/C30H30Br2N2O2/c1-34(2)18-22-11-9-19-10-12-24(32)17-26(19)30(22,35)28(20-7-5-4-6-8-20)25-16-21-15-23(31)13-14-27(21)33-29(25)36-3/h4-8,10,12-17,22,28,35H,9,11,18H2,1-3H3/t22-,28-,30+/m1/s1
InChIKeyUIHSCFSMMAXZDY-BOGJOCPPSA-N
XLogP6.91
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.39
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2R)-7-bromo-1-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-ol with MolForge

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Related Compounds

(3R,4R)-4-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-3-[(dimethylamino)methyl]-2,3-dihydrochromen-4-ol
CID 139186270
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol
CID 151186743
(2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 138110294
N-(1-adamantyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-piperidin-2-ylacetamide
CID 141302849
2-(1,3-benzodioxol-5-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-6-(dimethylamino)-1-phenylhexan-2-ol
CID 59200523
N'-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine
CID 59766838
N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(diethylamino)propanamide
CID 72548025
N-(1-adamantyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 141302852
1-(6-bromo-2-methoxyquinolin-3-yl)-3-methylsulfanyl-1,2-diphenylpropan-2-ol
CID 143687575
1-(6-bromo-2-methoxyquinolin-3-yl)-6-chloro-1-phenylhexan-2-one
CID 59239951
7-[benzyl(methyl)amino]-3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-phenylheptan-3-ol
CID 59200518
(1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine
CID 139236694

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-7-bromo-1-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-ol?
The IUPAC name of (1S,2R)-7-bromo-1-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-ol (CID 127026044) is (1S,2R)-7-bromo-1-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-ol.
What is the SMILES notation for (1S,2R)-7-bromo-1-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-ol?
The canonical SMILES for (1S,2R)-7-bromo-1-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-ol is COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@]1(O)c2cc(Br)ccc2CC[C@@H]1CN(C)C.
What is the InChIKey of (1S,2R)-7-bromo-1-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-ol?
The InChIKey is UIHSCFSMMAXZDY-BOGJOCPPSA-N. The full InChI is InChI=1S/C30H30Br2N2O2/c1-34(2)18-22-11-9-19-10-12-24(32)17-26(19)30(22,35)28(20-7-5-4-6-8-20)25-16-21-15-23(31)13-14-27(21)33-29(25)36-3/h4-8,10,12-17,22,28,35H,9,11,18H2,1-3H3/t22-,28-,30+/m1/s1.
What are the key properties of (1S,2R)-7-bromo-1-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-ol?
(1S,2R)-7-bromo-1-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-ol has a molecular weight of 610.39 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-7-bromo-1-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-ol is sourced from PubChem (CID 127026044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).