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

C21H26BrN3O2 — CID 90830043

IUPAC(1R,2R,3R,4S)-2-(4-aminobutyl)-3-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESNCCCC[C@@]1(C(N)=O)[C@@H]2C=C[C@@H](C23CC3)[C@@]1(C(N)=O)c1ccc(Br)cc1
InChIInChI=1S/C21H26BrN3O2/c22-14-5-3-13(4-6-14)21(18(25)27)16-8-7-15(19(16)10-11-19)20(21,17(24)26)9-1-2-12-23/h3-8,15-16H,1-2,9-12,23H2,(H2,24,26)(H2,25,27)/t15-,16+,20+,21-/m1/s1
InChIKeyXPRYJUYHVAPYQB-QMKUDKLTSA-N
MW432.36 g/mol
LogP2.37
Rot. Bonds7

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

(1R,2R,3R,4S)-2-(4-aminobutyl)-3-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 90830043) has the molecular formula C21H26BrN3O2 and a molecular weight of 432.36 g/mol. Its IUPAC name is (1R,2R,3R,4S)-2-(4-aminobutyl)-3-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-2-(4-aminobutyl)-3-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID90830043
Molecular FormulaC21H26BrN3O2
Molecular Weight432.36 g/mol
Exact Mass431.12
IUPAC Name(1R,2R,3R,4S)-2-(4-aminobutyl)-3-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESNCCCC[C@@]1(C(N)=O)[C@@H]2C=C[C@@H](C23CC3)[C@@]1(C(N)=O)c1ccc(Br)cc1
InChIInChI=1S/C21H26BrN3O2/c22-14-5-3-13(4-6-14)21(18(25)27)16-8-7-15(19(16)10-11-19)20(21,17(24)26)9-1-2-12-23/h3-8,15-16H,1-2,9-12,23H2,(H2,24,26)(H2,25,27)/t15-,16+,20+,21-/m1/s1
InChIKeyXPRYJUYHVAPYQB-QMKUDKLTSA-N
XLogP2.37
TPSA112.20 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 ≤ 52.37
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-2-(4-aminobutyl)-3-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1R,2R,3R,4S)-2-(4-aminobutyl)-3-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 90830043) is (1R,2R,3R,4S)-2-(4-aminobutyl)-3-(4-bromophenyl)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-(4-aminobutyl)-3-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1R,2R,3R,4S)-2-(4-aminobutyl)-3-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is NCCCC[C@@]1(C(N)=O)[C@@H]2C=C[C@@H](C23CC3)[C@@]1(C(N)=O)c1ccc(Br)cc1.
What is the InChIKey of (1R,2R,3R,4S)-2-(4-aminobutyl)-3-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is XPRYJUYHVAPYQB-QMKUDKLTSA-N. The full InChI is InChI=1S/C21H26BrN3O2/c22-14-5-3-13(4-6-14)21(18(25)27)16-8-7-15(19(16)10-11-19)20(21,17(24)26)9-1-2-12-23/h3-8,15-16H,1-2,9-12,23H2,(H2,24,26)(H2,25,27)/t15-,16+,20+,21-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-2-(4-aminobutyl)-3-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
(1R,2R,3R,4S)-2-(4-aminobutyl)-3-(4-bromophenyl)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 2.37, 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-(4-aminobutyl)-3-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 90830043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).