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

C26H34BrN3O2 — CID 67495044

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

(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(5-pyrrolidin-1-ylpentyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495044) has the molecular formula C26H34BrN3O2 and a molecular weight of 500.48 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(5-pyrrolidin-1-ylpentyl)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-(5-pyrrolidin-1-ylpentyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
• PubChem CID: 67495044
• Molecular Formula: C26H34BrN3O2
• Molecular Weight: 500.48 g/mol
• Exact Mass: 499.18
• IUPAC Name: (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(5-pyrrolidin-1-ylpentyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
• SMILES: O=C(NCCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
• InChI: InChI=1S/C26H34BrN3O2/c27-18-6-8-19(9-7-18)29-25(32)23-21-11-10-20(26(21)12-13-26)22(23)24(31)28-14-2-1-3-15-30-16-4-5-17-30/h6-11,20-23H,1-5,12-17H2,(H,28,31)(H,29,32)/t20-,21+,22-,23-/m1/s1
• InChIKey: LZKVXXNIELTNRM-KAOXLYBCSA-N
• XLogP: 4.60
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.48
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(5-pyrrolidin-1-ylpentyl)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-(5-pyrrolidin-1-ylpentyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495044) is (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(5-pyrrolidin-1-ylpentyl)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-(5-pyrrolidin-1-ylpentyl)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-(5-pyrrolidin-1-ylpentyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is O=C(NCCCCCN1CCCC1)[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-(5-pyrrolidin-1-ylpentyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?

The InChIKey is LZKVXXNIELTNRM-KAOXLYBCSA-N. The full InChI is InChI=1S/C26H34BrN3O2/c27-18-6-8-19(9-7-18)29-25(32)23-21-11-10-20(26(21)12-13-26)22(23)24(31)28-14-2-1-3-15-30-16-4-5-17-30/h6-11,20-23H,1-5,12-17H2,(H,28,31)(H,29,32)/t20-,21+,22-,23-/m1/s1.

What are the key properties of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(5-pyrrolidin-1-ylpentyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?

(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(5-pyrrolidin-1-ylpentyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 500.48 g/mol, XLogP of 4.60, 9 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-(5-pyrrolidin-1-ylpentyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 67495044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).