(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

C24H30BrN3O2 — CID 67495909

IUPAC(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
SMILESO=C(NCCCCN1CCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C24H30BrN3O2/c25-16-4-6-17(7-5-16)27-23(30)21-19-9-8-18(24(19)10-11-24)20(21)22(29)26-12-1-2-13-28-14-3-15-28/h4-9,18-21H,1-3,10-15H2,(H,26,29)(H,27,30)/t18-,19+,20-,21-/m1/s1
InChIKeyJVUITSTUUPELFY-PLACYPQZSA-N
MW472.43 g/mol
LogP3.82
Rot. Bonds8

About (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

(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 (PubChem CID 67495909) has the molecular formula C24H30BrN3O2 and a molecular weight of 472.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67495909
Molecular FormulaC24H30BrN3O2
Molecular Weight472.43 g/mol
Exact Mass471.15
IUPAC Name(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
SMILESO=C(NCCCCN1CCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C24H30BrN3O2/c25-16-4-6-17(7-5-16)27-23(30)21-19-9-8-18(24(19)10-11-24)20(21)22(29)26-12-1-2-13-28-14-3-15-28/h4-9,18-21H,1-3,10-15H2,(H,26,29)(H,27,30)/t18-,19+,20-,21-/m1/s1
InChIKeyJVUITSTUUPELFY-PLACYPQZSA-N
XLogP3.82
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 53.82
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCCCCN1CCC1)[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)-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?
The InChIKey is JVUITSTUUPELFY-PLACYPQZSA-N. The full InChI is InChI=1S/C24H30BrN3O2/c25-16-4-6-17(7-5-16)27-23(30)21-19-9-8-18(24(19)10-11-24)20(21)22(29)26-12-1-2-13-28-14-3-15-28/h4-9,18-21H,1-3,10-15H2,(H,26,29)(H,27,30)/t18-,19+,20-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 472.43 g/mol, XLogP of 3.82, 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)-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 is sourced from PubChem (CID 67495909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).