(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[3-(dimethylamino)-3-oxopropyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

C22H26BrN3O3 — CID 67495181

IUPAC(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[3-(dimethylamino)-3-oxopropyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCN(C)C(=O)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C22H26BrN3O3/c1-26(2)17(27)9-12-24-20(28)18-15-7-8-16(22(15)10-11-22)19(18)21(29)25-14-5-3-13(23)4-6-14/h3-8,15-16,18-19H,9-12H2,1-2H3,(H,24,28)(H,25,29)/t15-,16+,18-,19-/m1/s1
InChIKeyHJIHAIULVASTFD-UKBAYJJMSA-N
MW460.37 g/mol
LogP2.81
Rot. Bonds6

About (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[3-(dimethylamino)-3-oxopropyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[3-(dimethylamino)-3-oxopropyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495181) has the molecular formula C22H26BrN3O3 and a molecular weight of 460.37 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[3-(dimethylamino)-3-oxopropyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[3-(dimethylamino)-3-oxopropyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67495181
Molecular FormulaC22H26BrN3O3
Molecular Weight460.37 g/mol
Exact Mass459.12
IUPAC Name(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[3-(dimethylamino)-3-oxopropyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCN(C)C(=O)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C22H26BrN3O3/c1-26(2)17(27)9-12-24-20(28)18-15-7-8-16(22(15)10-11-22)19(18)21(29)25-14-5-3-13(23)4-6-14/h3-8,15-16,18-19H,9-12H2,1-2H3,(H,24,28)(H,25,29)/t15-,16+,18-,19-/m1/s1
InChIKeyHJIHAIULVASTFD-UKBAYJJMSA-N
XLogP2.81
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(3-methoxypropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495743
(1S,2R,3R,4R)-2-N-(4-aminobutyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67496407
tert-butyl N-[3-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propyl]carbamate
CID 67496376
(1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[3-methoxypropanoyl(methyl)amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
CID 67496282
methyl 3-[[(1R,2R,3R,4S)-3-[(5-bromo-2-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate
CID 67496248
N'-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]butanediamide
CID 67495025
(1R,2R,3R,4S)-2-N-[4-(aminomethyl)cyclohexyl]-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495697
(1S,2R,3R,4R)-2-N-(4-bromophenyl)-3-N-[5-(diethylamino)pentan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495379
tert-butyl 3-[2-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]ethyl]piperidine-1-carboxylate
CID 67495725
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-morpholin-4-yl-2-phenylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67496609
(1R,2R,3R,4S)-2-N-(3-aminopropyl)-3-N-[(4-bromophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495853
(1R,2R,3R,4S)-3-N-(4-acetylphenyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495918

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[3-(dimethylamino)-3-oxopropyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[3-(dimethylamino)-3-oxopropyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495181) is (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[3-(dimethylamino)-3-oxopropyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.
What is the SMILES notation for (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[3-(dimethylamino)-3-oxopropyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[3-(dimethylamino)-3-oxopropyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is CN(C)C(=O)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1.
What is the InChIKey of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[3-(dimethylamino)-3-oxopropyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is HJIHAIULVASTFD-UKBAYJJMSA-N. The full InChI is InChI=1S/C22H26BrN3O3/c1-26(2)17(27)9-12-24-20(28)18-15-7-8-16(22(15)10-11-22)19(18)21(29)25-14-5-3-13(23)4-6-14/h3-8,15-16,18-19H,9-12H2,1-2H3,(H,24,28)(H,25,29)/t15-,16+,18-,19-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[3-(dimethylamino)-3-oxopropyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[3-(dimethylamino)-3-oxopropyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 460.37 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[3-(dimethylamino)-3-oxopropyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 67495181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).