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

C26H36BrN3O2 — CID 67495379

IUPAC(1S,2R,3R,4R)-2-N-(4-bromophenyl)-3-N-[5-(diethylamino)pentan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCCN(CC)CCCC(C)NC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C26H36BrN3O2/c1-4-30(5-2)16-6-7-17(3)28-24(31)22-20-12-13-21(26(20)14-15-26)23(22)25(32)29-19-10-8-18(27)9-11-19/h8-13,17,20-23H,4-7,14-16H2,1-3H3,(H,28,31)(H,29,32)/t17?,20-,21+,22-,23-/m1/s1
InChIKeyVJQMMJXRAPFMBC-IJQZUKMQSA-N
MW502.50 g/mol
LogP4.84
Rot. Bonds10

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

(1S,2R,3R,4R)-2-N-(4-bromophenyl)-3-N-[5-(diethylamino)pentan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495379) has the molecular formula C26H36BrN3O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is (1S,2R,3R,4R)-2-N-(4-bromophenyl)-3-N-[5-(diethylamino)pentan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,3R,4R)-2-N-(4-bromophenyl)-3-N-[5-(diethylamino)pentan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67495379
Molecular FormulaC26H36BrN3O2
Molecular Weight502.50 g/mol
Exact Mass501.20
IUPAC Name(1S,2R,3R,4R)-2-N-(4-bromophenyl)-3-N-[5-(diethylamino)pentan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCCN(CC)CCCC(C)NC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C26H36BrN3O2/c1-4-30(5-2)16-6-7-17(3)28-24(31)22-20-12-13-21(26(20)14-15-26)23(22)25(32)29-19-10-8-18(27)9-11-19/h8-13,17,20-23H,4-7,14-16H2,1-3H3,(H,28,31)(H,29,32)/t17?,20-,21+,22-,23-/m1/s1
InChIKeyVJQMMJXRAPFMBC-IJQZUKMQSA-N
XLogP4.84
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-2-N-(4-bromophenyl)-3-N-[5-(diethylamino)pentan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1S,2R,3R,4R)-2-N-(4-bromophenyl)-3-N-[5-(diethylamino)pentan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495379) is (1S,2R,3R,4R)-2-N-(4-bromophenyl)-3-N-[5-(diethylamino)pentan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.
What is the SMILES notation for (1S,2R,3R,4R)-2-N-(4-bromophenyl)-3-N-[5-(diethylamino)pentan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1S,2R,3R,4R)-2-N-(4-bromophenyl)-3-N-[5-(diethylamino)pentan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is CCN(CC)CCCC(C)NC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1.
What is the InChIKey of (1S,2R,3R,4R)-2-N-(4-bromophenyl)-3-N-[5-(diethylamino)pentan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is VJQMMJXRAPFMBC-IJQZUKMQSA-N. The full InChI is InChI=1S/C26H36BrN3O2/c1-4-30(5-2)16-6-7-17(3)28-24(31)22-20-12-13-21(26(20)14-15-26)23(22)25(32)29-19-10-8-18(27)9-11-19/h8-13,17,20-23H,4-7,14-16H2,1-3H3,(H,28,31)(H,29,32)/t17?,20-,21+,22-,23-/m1/s1.
What are the key properties of (1S,2R,3R,4R)-2-N-(4-bromophenyl)-3-N-[5-(diethylamino)pentan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
(1S,2R,3R,4R)-2-N-(4-bromophenyl)-3-N-[5-(diethylamino)pentan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 502.50 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-2-N-(4-bromophenyl)-3-N-[5-(diethylamino)pentan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 67495379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).