(1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(dimethylamino)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide

C21H26BrN3O2 — CID 67495947

IUPAC(1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(dimethylamino)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
SMILESCN(C)CC(=O)NC[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C21H26BrN3O2/c1-25(2)12-18(26)23-11-15-16-7-8-17(21(16)9-10-21)19(15)20(27)24-14-5-3-13(22)4-6-14/h3-8,15-17,19H,9-12H2,1-2H3,(H,23,26)(H,24,27)/t15-,16-,17+,19+/m1/s1
InChIKeyYVYGKQURTXOCFT-VXNCWWDNSA-N
MW432.36 g/mol
LogP2.89
Rot. Bonds6

About (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(dimethylamino)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide

(1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(dimethylamino)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide (PubChem CID 67495947) has the molecular formula C21H26BrN3O2 and a molecular weight of 432.36 g/mol. Its IUPAC name is (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(dimethylamino)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(dimethylamino)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
PubChem CID67495947
Molecular FormulaC21H26BrN3O2
Molecular Weight432.36 g/mol
Exact Mass431.12
IUPAC Name(1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(dimethylamino)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
SMILESCN(C)CC(=O)NC[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C21H26BrN3O2/c1-25(2)12-18(26)23-11-15-16-7-8-17(21(16)9-10-21)19(15)20(27)24-14-5-3-13(22)4-6-14/h3-8,15-17,19H,9-12H2,1-2H3,(H,23,26)(H,24,27)/t15-,16-,17+,19+/m1/s1
InChIKeyYVYGKQURTXOCFT-VXNCWWDNSA-N
XLogP2.89
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(dimethylamino)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The IUPAC name of (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(dimethylamino)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide (CID 67495947) is (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(dimethylamino)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide.
What is the SMILES notation for (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(dimethylamino)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The canonical SMILES for (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(dimethylamino)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide is CN(C)CC(=O)NC[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)-N-(4-bromophenyl)-3-[[[2-(dimethylamino)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The InChIKey is YVYGKQURTXOCFT-VXNCWWDNSA-N. The full InChI is InChI=1S/C21H26BrN3O2/c1-25(2)12-18(26)23-11-15-16-7-8-17(21(16)9-10-21)19(15)20(27)24-14-5-3-13(22)4-6-14/h3-8,15-17,19H,9-12H2,1-2H3,(H,23,26)(H,24,27)/t15-,16-,17+,19+/m1/s1.
What are the key properties of (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(dimethylamino)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
(1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(dimethylamino)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide has a molecular weight of 432.36 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(dimethylamino)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide is sourced from PubChem (CID 67495947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).