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

C22H28BrN3O2 — CID 67495735

IUPAC(1R,2R,3R,4S)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCC(C)(CN)CNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C22H28BrN3O2/c1-21(2,11-24)12-25-19(27)17-15-7-8-16(22(15)9-10-22)18(17)20(28)26-14-5-3-13(23)4-6-14/h3-8,15-18H,9-12,24H2,1-2H3,(H,25,27)(H,26,28)/t15-,16+,17-,18-/m1/s1
InChIKeyLSSDEBPAOIZKEJ-XMTFNYHQSA-N
MW446.39 g/mol
LogP3.32
Rot. Bonds6

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

(1R,2R,3R,4S)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495735) has the molecular formula C22H28BrN3O2 and a molecular weight of 446.39 g/mol. Its IUPAC name is (1R,2R,3R,4S)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(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-N-(3-amino-2,2-dimethylpropyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67495735
Molecular FormulaC22H28BrN3O2
Molecular Weight446.39 g/mol
Exact Mass445.14
IUPAC Name(1R,2R,3R,4S)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCC(C)(CN)CNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C22H28BrN3O2/c1-21(2,11-24)12-25-19(27)17-15-7-8-16(22(15)9-10-22)18(17)20(28)26-14-5-3-13(23)4-6-14/h3-8,15-18H,9-12,24H2,1-2H3,(H,25,27)(H,26,28)/t15-,16+,17-,18-/m1/s1
InChIKeyLSSDEBPAOIZKEJ-XMTFNYHQSA-N
XLogP3.32
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4S)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(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-N-(3-amino-2,2-dimethylpropyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495735) is (1R,2R,3R,4S)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(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-N-(3-amino-2,2-dimethylpropyl)-3-N-(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-N-(3-amino-2,2-dimethylpropyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is CC(C)(CN)CNC(=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)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is LSSDEBPAOIZKEJ-XMTFNYHQSA-N. The full InChI is InChI=1S/C22H28BrN3O2/c1-21(2,11-24)12-25-19(27)17-15-7-8-16(22(15)9-10-22)18(17)20(28)26-14-5-3-13(23)4-6-14/h3-8,15-18H,9-12,24H2,1-2H3,(H,25,27)(H,26,28)/t15-,16+,17-,18-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
(1R,2R,3R,4S)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 446.39 g/mol, XLogP of 3.32, 6 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-amino-2,2-dimethylpropyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 67495735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).