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

C27H37BrN4O2 — CID 67495605

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

(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[4-(4-methyl-1,4-diazepan-1-yl)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495605) has the molecular formula C27H37BrN4O2 and a molecular weight of 529.52 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[4-(4-methyl-1,4-diazepan-1-yl)butyl]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-[4-(4-methyl-1,4-diazepan-1-yl)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
• PubChem CID: 67495605
• Molecular Formula: C27H37BrN4O2
• Molecular Weight: 529.52 g/mol
• Exact Mass: 528.21
• IUPAC Name: (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[4-(4-methyl-1,4-diazepan-1-yl)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
• SMILES: CN1CCCN(CCCCNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1
• InChI: InChI=1S/C27H37BrN4O2/c1-31-14-4-16-32(18-17-31)15-3-2-13-29-25(33)23-21-9-10-22(27(21)11-12-27)24(23)26(34)30-20-7-5-19(28)6-8-20/h5-10,21-24H,2-4,11-18H2,1H3,(H,29,33)(H,30,34)/t21-,22+,23-,24-/m1/s1
• InChIKey: YVKHGTZYCVGOAW-UEQSERJNSA-N
• XLogP: 3.75
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[4-(4-methyl-1,4-diazepan-1-yl)butyl]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-[4-(4-methyl-1,4-diazepan-1-yl)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495605) is (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[4-(4-methyl-1,4-diazepan-1-yl)butyl]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-[4-(4-methyl-1,4-diazepan-1-yl)butyl]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-[4-(4-methyl-1,4-diazepan-1-yl)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is CN1CCCN(CCCCNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1.

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

The InChIKey is YVKHGTZYCVGOAW-UEQSERJNSA-N. The full InChI is InChI=1S/C27H37BrN4O2/c1-31-14-4-16-32(18-17-31)15-3-2-13-29-25(33)23-21-9-10-22(27(21)11-12-27)24(23)26(34)30-20-7-5-19(28)6-8-20/h5-10,21-24H,2-4,11-18H2,1H3,(H,29,33)(H,30,34)/t21-,22+,23-,24-/m1/s1.

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

(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[4-(4-methyl-1,4-diazepan-1-yl)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 529.52 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[4-(4-methyl-1,4-diazepan-1-yl)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 67495605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).