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

C25H34BrN3O2 — CID 67495663

IUPAC(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[4-(diethylamino)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCCN(CC)CCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C25H34BrN3O2/c1-3-29(4-2)16-6-5-15-27-23(30)21-19-11-12-20(25(19)13-14-25)22(21)24(31)28-18-9-7-17(26)8-10-18/h7-12,19-22H,3-6,13-16H2,1-2H3,(H,27,30)(H,28,31)/t19-,20+,21-,22-/m1/s1
InChIKeyFMEZYVUBTWMRLC-CIAFKFPVSA-N
MW488.47 g/mol
LogP4.45
Rot. Bonds10

About (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[4-(diethylamino)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-(diethylamino)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495663) has the molecular formula C25H34BrN3O2 and a molecular weight of 488.47 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[4-(diethylamino)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-(diethylamino)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67495663
Molecular FormulaC25H34BrN3O2
Molecular Weight488.47 g/mol
Exact Mass487.18
IUPAC Name(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[4-(diethylamino)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCCN(CC)CCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C25H34BrN3O2/c1-3-29(4-2)16-6-5-15-27-23(30)21-19-11-12-20(25(19)13-14-25)22(21)24(31)28-18-9-7-17(26)8-10-18/h7-12,19-22H,3-6,13-16H2,1-2H3,(H,27,30)(H,28,31)/t19-,20+,21-,22-/m1/s1
InChIKeyFMEZYVUBTWMRLC-CIAFKFPVSA-N
XLogP4.45
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[4-(diethylamino)butyl]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)-3-N-(4-bromophenyl)-2-N-[4-(diethylamino)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-(diethylamino)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495663) is (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[4-(diethylamino)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-(diethylamino)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-(diethylamino)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is CCN(CC)CCCCNC(=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)-3-N-(4-bromophenyl)-2-N-[4-(diethylamino)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is FMEZYVUBTWMRLC-CIAFKFPVSA-N. The full InChI is InChI=1S/C25H34BrN3O2/c1-3-29(4-2)16-6-5-15-27-23(30)21-19-11-12-20(25(19)13-14-25)22(21)24(31)28-18-9-7-17(26)8-10-18/h7-12,19-22H,3-6,13-16H2,1-2H3,(H,27,30)(H,28,31)/t19-,20+,21-,22-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[4-(diethylamino)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-(diethylamino)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 488.47 g/mol, XLogP of 4.45, 10 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-[4-(diethylamino)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 67495663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).