(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

C21H26BrN3O2 — CID 67495853

IUPAC(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
SMILESNCCCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C21H26BrN3O2/c22-14-4-2-13(3-5-14)12-25-20(27)18-16-7-6-15(21(16)8-9-21)17(18)19(26)24-11-1-10-23/h2-7,15-18H,1,8-12,23H2,(H,24,26)(H,25,27)/t15-,16+,17-,18-/m1/s1
InChIKeyRMSCGHHOYFJGDJ-XMTFNYHQSA-N
MW432.36 g/mol
LogP2.36
Rot. Bonds7

About (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

(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 (PubChem CID 67495853) has the molecular formula C21H26BrN3O2 and a molecular weight of 432.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67495853
Molecular FormulaC21H26BrN3O2
Molecular Weight432.36 g/mol
Exact Mass431.12
IUPAC Name(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
SMILESNCCCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C21H26BrN3O2/c22-14-4-2-13(3-5-14)12-25-20(27)18-16-7-6-15(21(16)8-9-21)17(18)19(26)24-11-1-10-23/h2-7,15-18H,1,8-12,23H2,(H,24,26)(H,25,27)/t15-,16+,17-,18-/m1/s1
InChIKeyRMSCGHHOYFJGDJ-XMTFNYHQSA-N
XLogP2.36
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 125037446
N-[(4-bromophenyl)methyl]adamantane-2-carboxamide
CID 81100708
(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
methyl (1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
CID 67495261
1-(2-aminoethyl)-3-[(4-bromophenyl)methyl]urea
CID 117235648
(1R,2R,3R,4S)-3-N-[(3,5-dimethylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495981
(1R,2R,3R,4S)-3-N-[(3,5-difluoro-4-methoxyphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495436
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
(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
N-(3-aminopropyl)-2-(3-bromophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119408418

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NCCCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1.
What is the InChIKey of (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?
The InChIKey is RMSCGHHOYFJGDJ-XMTFNYHQSA-N. The full InChI is InChI=1S/C21H26BrN3O2/c22-14-4-2-13(3-5-14)12-25-20(27)18-16-7-6-15(21(16)8-9-21)17(18)19(26)24-11-1-10-23/h2-7,15-18H,1,8-12,23H2,(H,24,26)(H,25,27)/t15-,16+,17-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 432.36 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67495853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).