(2R,3S)-1-N-(4-bromophenyl)-3-methoxy-2-methyl-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)azetidine-1,2-dicarboxamide

C25H31BrN4O3 — CID 25114166

IUPAC(2R,3S)-1-N-(4-bromophenyl)-3-methoxy-2-methyl-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)azetidine-1,2-dicarboxamide
SMILESCO[C@H]1CN(C(=O)Nc2ccc(Br)cc2)[C@@]1(C)C(=O)Nc1ccc2c(c1)CC(C)(C)N(C)C2
InChIInChI=1S/C25H31BrN4O3/c1-24(2)13-17-12-20(9-6-16(17)14-29(24)4)27-22(31)25(3)21(33-5)15-30(25)23(32)28-19-10-7-18(26)8-11-19/h6-12,21H,13-15H2,1-5H3,(H,27,31)(H,28,32)/t21-,25+/m0/s1
InChIKeyURRBGODYBXVNSK-SQJMNOBHSA-N
MW515.45 g/mol
LogP4.48
Rot. Bonds4

About (2R,3S)-1-N-(4-bromophenyl)-3-methoxy-2-methyl-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)azetidine-1,2-dicarboxamide

(2R,3S)-1-N-(4-bromophenyl)-3-methoxy-2-methyl-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)azetidine-1,2-dicarboxamide (PubChem CID 25114166) has the molecular formula C25H31BrN4O3 and a molecular weight of 515.45 g/mol. Its IUPAC name is (2R,3S)-1-N-(4-bromophenyl)-3-methoxy-2-methyl-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)azetidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,3S)-1-N-(4-bromophenyl)-3-methoxy-2-methyl-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)azetidine-1,2-dicarboxamide
PubChem CID25114166
Molecular FormulaC25H31BrN4O3
Molecular Weight515.45 g/mol
Exact Mass514.16
IUPAC Name(2R,3S)-1-N-(4-bromophenyl)-3-methoxy-2-methyl-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)azetidine-1,2-dicarboxamide
SMILESCO[C@H]1CN(C(=O)Nc2ccc(Br)cc2)[C@@]1(C)C(=O)Nc1ccc2c(c1)CC(C)(C)N(C)C2
InChIInChI=1S/C25H31BrN4O3/c1-24(2)13-17-12-20(9-6-16(17)14-29(24)4)27-22(31)25(3)21(33-5)15-30(25)23(32)28-19-10-7-18(26)8-11-19/h6-12,21H,13-15H2,1-5H3,(H,27,31)(H,28,32)/t21-,25+/m0/s1
InChIKeyURRBGODYBXVNSK-SQJMNOBHSA-N
XLogP4.48
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.45
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-N-(4-chlorophenyl)-4-methoxy-2-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 143526130
(2R)-1-N-(4-bromophenyl)-4-methoxy-2-N-(3-methylspiro[2,5-dihydro-1H-3-benzazepine-4,1'-cyclopropane]-7-yl)pyrrolidine-1,2-dicarboxamide
CID 143526129
(2R,4R)-1-N-(4-bromophenyl)-4-methoxy-2-N-(2-methyl-3-methylidene-1,4-dihydroisoquinolin-6-yl)pyrrolidine-1,2-dicarboxamide
CID 70309382
(2R)-2-acetyl-N-(4-chlorophenyl)-4-methoxy-2-methylpyrrolidine-1-carboxamide
CID 70665653
(2R)-1-N-(4-bromophenyl)-2-N-(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-4,4-difluoropyrrolidine-1,2-dicarboxamide
CID 59512012
(Z)-N-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide
CID 71511657
(2R,4R)-1-N-(4-bromophenyl)-2-N-[(1S)-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 59511994
N-(4-bromophenyl)-2-methoxycyclopropane-1-carboxamide
CID 164645796
2-(4-bromophenyl)-N-(3,4-dimethylphenyl)acetamide
CID 2268328
4-bromo-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 22597703
methyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 47286802
N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-2-(2-methylcyclopropyl)acetamide
CID 166375784

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-N-(4-bromophenyl)-3-methoxy-2-methyl-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)azetidine-1,2-dicarboxamide?
The IUPAC name of (2R,3S)-1-N-(4-bromophenyl)-3-methoxy-2-methyl-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)azetidine-1,2-dicarboxamide (CID 25114166) is (2R,3S)-1-N-(4-bromophenyl)-3-methoxy-2-methyl-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)azetidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,3S)-1-N-(4-bromophenyl)-3-methoxy-2-methyl-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)azetidine-1,2-dicarboxamide?
The canonical SMILES for (2R,3S)-1-N-(4-bromophenyl)-3-methoxy-2-methyl-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)azetidine-1,2-dicarboxamide is CO[C@H]1CN(C(=O)Nc2ccc(Br)cc2)[C@@]1(C)C(=O)Nc1ccc2c(c1)CC(C)(C)N(C)C2.
What is the InChIKey of (2R,3S)-1-N-(4-bromophenyl)-3-methoxy-2-methyl-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)azetidine-1,2-dicarboxamide?
The InChIKey is URRBGODYBXVNSK-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H31BrN4O3/c1-24(2)13-17-12-20(9-6-16(17)14-29(24)4)27-22(31)25(3)21(33-5)15-30(25)23(32)28-19-10-7-18(26)8-11-19/h6-12,21H,13-15H2,1-5H3,(H,27,31)(H,28,32)/t21-,25+/m0/s1.
What are the key properties of (2R,3S)-1-N-(4-bromophenyl)-3-methoxy-2-methyl-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)azetidine-1,2-dicarboxamide?
(2R,3S)-1-N-(4-bromophenyl)-3-methoxy-2-methyl-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)azetidine-1,2-dicarboxamide has a molecular weight of 515.45 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-N-(4-bromophenyl)-3-methoxy-2-methyl-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)azetidine-1,2-dicarboxamide is sourced from PubChem (CID 25114166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).