(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide

C25H34BrN3O2 — CID 67495052

IUPAC(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C25H34BrN3O2/c26-17-5-7-18(8-6-17)28-24(31)22-20-10-9-19(25(20)11-12-25)21(22)23(30)27-13-1-2-14-29-15-3-4-16-29/h5-8,19-22H,1-4,9-16H2,(H,27,30)(H,28,31)/t19-,20+,21-,22-/m1/s1
InChIKeyPZDOPICIJZLKMN-CIAFKFPVSA-N
MW488.47 g/mol
LogP4.43
Rot. Bonds8

About (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide

(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495052) 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-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67495052
Molecular FormulaC25H34BrN3O2
Molecular Weight488.47 g/mol
Exact Mass487.18
IUPAC Name(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C25H34BrN3O2/c26-17-5-7-18(8-6-17)28-24(31)22-20-10-9-19(25(20)11-12-25)21(22)23(30)27-13-1-2-14-29-15-3-4-16-29/h5-8,19-22H,1-4,9-16H2,(H,27,30)(H,28,31)/t19-,20+,21-,22-/m1/s1
InChIKeyPZDOPICIJZLKMN-CIAFKFPVSA-N
XLogP4.43
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide with MolForge

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Related Compounds

(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(4-piperidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 49779990
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(5-pyrrolidin-1-ylpentyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495044
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(piperidin-4-ylmethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495075
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[2-(dimethylamino)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495424
(1R,2R,3R,4S)-2-N-(5-aminopentyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495547
(1R,2R,3R,4S)-2-N-[[3-(aminomethyl)phenyl]methyl]-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495587
(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
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495611
(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
(1R,2R,3R,4S)-2-N-[4-(aminomethyl)cyclohexyl]-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495697
(1R,2R,3R,4S)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495735
(1R,2R,3R,4S)-2-N-[4-(azetidin-1-yl)butyl]-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495909

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495052) is (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide.
What is the SMILES notation for (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide is O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1.
What is the InChIKey of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is PZDOPICIJZLKMN-CIAFKFPVSA-N. The full InChI is InChI=1S/C25H34BrN3O2/c26-17-5-7-18(8-6-17)28-24(31)22-20-10-9-19(25(20)11-12-25)21(22)23(30)27-13-1-2-14-29-15-3-4-16-29/h5-8,19-22H,1-4,9-16H2,(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-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 488.47 g/mol, XLogP of 4.43, 8 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-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 67495052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).