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

C24H32BrN3O2 — CID 91462634

IUPAC(1S,2R,3R,4R)-2-(4-bromophenyl)-3-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCN(C)CCCCC[C@@]1(C(N)=O)[C@@H]2C=C[C@@H](C23CC3)[C@@]1(C(N)=O)c1ccc(Br)cc1
InChIInChI=1S/C24H32BrN3O2/c1-28(2)15-5-3-4-12-23(20(26)29)18-10-11-19(22(18)13-14-22)24(23,21(27)30)16-6-8-17(25)9-7-16/h6-11,18-19H,3-5,12-15H2,1-2H3,(H2,26,29)(H2,27,30)/t18-,19+,23+,24-/m1/s1
InChIKeyRKHHGUPEYDVSFK-RJADORODSA-N
MW474.44 g/mol
LogP3.36
Rot. Bonds9

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

(1S,2R,3R,4R)-2-(4-bromophenyl)-3-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 91462634) has the molecular formula C24H32BrN3O2 and a molecular weight of 474.44 g/mol. Its IUPAC name is (1S,2R,3R,4R)-2-(4-bromophenyl)-3-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,3R,4R)-2-(4-bromophenyl)-3-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID91462634
Molecular FormulaC24H32BrN3O2
Molecular Weight474.44 g/mol
Exact Mass473.17
IUPAC Name(1S,2R,3R,4R)-2-(4-bromophenyl)-3-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCN(C)CCCCC[C@@]1(C(N)=O)[C@@H]2C=C[C@@H](C23CC3)[C@@]1(C(N)=O)c1ccc(Br)cc1
InChIInChI=1S/C24H32BrN3O2/c1-28(2)15-5-3-4-12-23(20(26)29)18-10-11-19(22(18)13-14-22)24(23,21(27)30)16-6-8-17(25)9-7-16/h6-11,18-19H,3-5,12-15H2,1-2H3,(H2,26,29)(H2,27,30)/t18-,19+,23+,24-/m1/s1
InChIKeyRKHHGUPEYDVSFK-RJADORODSA-N
XLogP3.36
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 53.36
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-2-(4-bromophenyl)-3-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1S,2R,3R,4R)-2-(4-bromophenyl)-3-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 91462634) is (1S,2R,3R,4R)-2-(4-bromophenyl)-3-[5-(dimethylamino)pentyl]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-(4-bromophenyl)-3-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1S,2R,3R,4R)-2-(4-bromophenyl)-3-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is CN(C)CCCCC[C@@]1(C(N)=O)[C@@H]2C=C[C@@H](C23CC3)[C@@]1(C(N)=O)c1ccc(Br)cc1.
What is the InChIKey of (1S,2R,3R,4R)-2-(4-bromophenyl)-3-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is RKHHGUPEYDVSFK-RJADORODSA-N. The full InChI is InChI=1S/C24H32BrN3O2/c1-28(2)15-5-3-4-12-23(20(26)29)18-10-11-19(22(18)13-14-22)24(23,21(27)30)16-6-8-17(25)9-7-16/h6-11,18-19H,3-5,12-15H2,1-2H3,(H2,26,29)(H2,27,30)/t18-,19+,23+,24-/m1/s1.
What are the key properties of (1S,2R,3R,4R)-2-(4-bromophenyl)-3-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
(1S,2R,3R,4R)-2-(4-bromophenyl)-3-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 474.44 g/mol, XLogP of 3.36, 9 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-(4-bromophenyl)-3-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 91462634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).