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

C24H24BrN3O2 — CID 67495874

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

N-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-4-methylpyridine-3-carboxamide (PubChem CID 67495874) has the molecular formula C24H24BrN3O2 and a molecular weight of 466.38 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]-4-methylpyridine-3-carboxamide.

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]-4-methylpyridine-3-carboxamide
• PubChem CID: 67495874
• Molecular Formula: C24H24BrN3O2
• Molecular Weight: 466.38 g/mol
• Exact Mass: 465.11
• 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]-4-methylpyridine-3-carboxamide
• SMILES: Cc1ccncc1C(=O)NC[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
• InChI: InChI=1S/C24H24BrN3O2/c1-14-8-11-26-12-17(14)22(29)27-13-18-19-6-7-20(24(19)9-10-24)21(18)23(30)28-16-4-2-15(25)3-5-16/h2-8,11-12,18-21H,9-10,13H2,1H3,(H,27,29)(H,28,30)/t18-,19-,20+,21+/m1/s1
• InChIKey: HVBDFKQFJREXRY-CGXNFDGLSA-N
• XLogP: 4.35
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.38
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
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]-4-methylpyridine-3-carboxamide?

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]-4-methylpyridine-3-carboxamide (CID 67495874) is N-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-4-methylpyridine-3-carboxamide.

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]-4-methylpyridine-3-carboxamide?

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]-4-methylpyridine-3-carboxamide is Cc1ccncc1C(=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]-4-methylpyridine-3-carboxamide?

The InChIKey is HVBDFKQFJREXRY-CGXNFDGLSA-N. The full InChI is InChI=1S/C24H24BrN3O2/c1-14-8-11-26-12-17(14)22(29)27-13-18-19-6-7-20(24(19)9-10-24)21(18)23(30)28-16-4-2-15(25)3-5-16/h2-8,11-12,18-21H,9-10,13H2,1H3,(H,27,29)(H,28,30)/t18-,19-,20+,21+/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]-4-methylpyridine-3-carboxamide?

N-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-4-methylpyridine-3-carboxamide has a molecular weight of 466.38 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 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]-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 67495874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).