(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

C25H26BrN3O2 — CID 67495587

IUPAC(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
SMILESNCc1cccc(CNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)c1
InChIInChI=1S/C25H26BrN3O2/c26-17-4-6-18(7-5-17)29-24(31)22-20-9-8-19(25(20)10-11-25)21(22)23(30)28-14-16-3-1-2-15(12-16)13-27/h1-9,12,19-22H,10-11,13-14,27H2,(H,28,30)(H,29,31)/t19-,20+,21-,22-/m1/s1
InChIKeyZCRMYCHGEIMAON-CIAFKFPVSA-N
MW480.41 g/mol
LogP3.99
Rot. Bonds6

About (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

(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 (PubChem CID 67495587) has the molecular formula C25H26BrN3O2 and a molecular weight of 480.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67495587
Molecular FormulaC25H26BrN3O2
Molecular Weight480.41 g/mol
Exact Mass479.12
IUPAC Name(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
SMILESNCc1cccc(CNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)c1
InChIInChI=1S/C25H26BrN3O2/c26-17-4-6-18(7-5-17)29-24(31)22-20-9-8-19(25(20)10-11-25)21(22)23(30)28-14-16-3-1-2-15(12-16)13-27/h1-9,12,19-22H,10-11,13-14,27H2,(H,28,30)(H,29,31)/t19-,20+,21-,22-/m1/s1
InChIKeyZCRMYCHGEIMAON-CIAFKFPVSA-N
XLogP3.99
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.41
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NCc1cccc(CNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)c1.
What is the InChIKey of (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?
The InChIKey is ZCRMYCHGEIMAON-CIAFKFPVSA-N. The full InChI is InChI=1S/C25H26BrN3O2/c26-17-4-6-18(7-5-17)29-24(31)22-20-9-8-19(25(20)10-11-25)21(22)23(30)28-14-16-3-1-2-15(12-16)13-27/h1-9,12,19-22H,10-11,13-14,27H2,(H,28,30)(H,29,31)/t19-,20+,21-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 480.41 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67495587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).