(1S,2R,4S)-2-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

C21H28BrNO4 — CID 98351048

IUPAC(1S,2R,4S)-2-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@]23CC[C@](C)(C(=O)[C@@H]2Br)C3(C)C)cc1OC
InChIInChI=1S/C21H28BrNO4/c1-19(2)20(3)9-10-21(19,16(22)17(20)24)18(25)23-11-8-13-6-7-14(26-4)15(12-13)27-5/h6-7,12,16H,8-11H2,1-5H3,(H,23,25)/t16-,20+,21+/m0/s1
InChIKeyQKVJGTNRBPVIQY-ZLGUVYLKSA-N
MW438.36 g/mol
LogP3.52
Rot. Bonds6

About (1S,2R,4S)-2-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

(1S,2R,4S)-2-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 98351048) has the molecular formula C21H28BrNO4 and a molecular weight of 438.36 g/mol. Its IUPAC name is (1S,2R,4S)-2-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,4S)-2-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID98351048
Molecular FormulaC21H28BrNO4
Molecular Weight438.36 g/mol
Exact Mass437.12
IUPAC Name(1S,2R,4S)-2-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@]23CC[C@](C)(C(=O)[C@@H]2Br)C3(C)C)cc1OC
InChIInChI=1S/C21H28BrNO4/c1-19(2)20(3)9-10-21(19,16(22)17(20)24)18(25)23-11-8-13-6-7-14(26-4)15(12-13)27-5/h6-7,12,16H,8-11H2,1-5H3,(H,23,25)/t16-,20+,21+/m0/s1
InChIKeyQKVJGTNRBPVIQY-ZLGUVYLKSA-N
XLogP3.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1S,2R,4S)-2-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62096402
1-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 65466544
1-carbamothioyl-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 80593163
1-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclobutane-1-carboxamide
CID 80587959
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 93487637
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
1-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopentane-1-carboxamide
CID 51246302
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
(2R)-1-[(5-bromo-2-methoxyphenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 92696010
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-2-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,2R,4S)-2-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 98351048) is (1S,2R,4S)-2-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,2R,4S)-2-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,2R,4S)-2-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is COc1ccc(CCNC(=O)[C@@]23CC[C@](C)(C(=O)[C@@H]2Br)C3(C)C)cc1OC.
What is the InChIKey of (1S,2R,4S)-2-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is QKVJGTNRBPVIQY-ZLGUVYLKSA-N. The full InChI is InChI=1S/C21H28BrNO4/c1-19(2)20(3)9-10-21(19,16(22)17(20)24)18(25)23-11-8-13-6-7-14(26-4)15(12-13)27-5/h6-7,12,16H,8-11H2,1-5H3,(H,23,25)/t16-,20+,21+/m0/s1.
What are the key properties of (1S,2R,4S)-2-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
(1S,2R,4S)-2-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 438.36 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-2-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 98351048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).