N'-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]butanediamide

C21H24BrN3O3 — CID 67495025

About N'-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]butanediamide

N'-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]butanediamide (PubChem CID 67495025) has the molecular formula C21H24BrN3O3 and a molecular weight of 446.35 g/mol. Its IUPAC name is N'-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]butanediamide.

Molecular Properties

• Compound Name: N'-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]butanediamide
• PubChem CID: 67495025
• Molecular Formula: C21H24BrN3O3
• Molecular Weight: 446.35 g/mol
• Exact Mass: 445.10
• IUPAC Name: N'-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]butanediamide
• SMILES: NC(=O)CCC(=O)NC[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
• InChI: InChI=1S/C21H24BrN3O3/c22-12-1-3-13(4-2-12)25-20(28)19-14(11-24-18(27)8-7-17(23)26)15-5-6-16(19)21(15)9-10-21/h1-6,14-16,19H,7-11H2,(H2,23,26)(H,24,27)(H,25,28)/t14-,15-,16+,19+/m1/s1
• InChIKey: WFVRQTNYSBKNLT-JEWRLFTDSA-N
• XLogP: 2.60
• TPSA: 101.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.35
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]butanediamide?

The IUPAC name of 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) is N'-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]butanediamide.

What is the SMILES notation for N'-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]butanediamide?

The canonical SMILES for N'-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]butanediamide is NC(=O)CCC(=O)NC[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1.

What is the InChIKey of N'-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]butanediamide?

The InChIKey is WFVRQTNYSBKNLT-JEWRLFTDSA-N. The full InChI is InChI=1S/C21H24BrN3O3/c22-12-1-3-13(4-2-12)25-20(28)19-14(11-24-18(27)8-7-17(23)26)15-5-6-16(19)21(15)9-10-21/h1-6,14-16,19H,7-11H2,(H2,23,26)(H,24,27)(H,25,28)/t14-,15-,16+,19+/m1/s1.

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

N'-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]butanediamide has a molecular weight of 446.35 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]butanediamide is sourced from PubChem (CID 67495025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).