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

C21H26BrN3O2 — CID 67496407

IUPAC(1S,2R,3R,4R)-2-N-(4-aminobutyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESNCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@H]2C=C[C@@H]1C21CC1
InChIInChI=1S/C21H26BrN3O2/c22-13-3-5-14(6-4-13)25-20(27)18-16-8-7-15(21(16)9-10-21)17(18)19(26)24-12-2-1-11-23/h3-8,15-18H,1-2,9-12,23H2,(H,24,26)(H,25,27)/t15-,16+,17+,18+/m0/s1
InChIKeyMXAUXQJFMGNYJF-BSDSXHPESA-N
MW432.36 g/mol
LogP3.07
Rot. Bonds7

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

(1S,2R,3R,4R)-2-N-(4-aminobutyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67496407) has the molecular formula C21H26BrN3O2 and a molecular weight of 432.36 g/mol. Its IUPAC name is (1S,2R,3R,4R)-2-N-(4-aminobutyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,3R,4R)-2-N-(4-aminobutyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67496407
Molecular FormulaC21H26BrN3O2
Molecular Weight432.36 g/mol
Exact Mass431.12
IUPAC Name(1S,2R,3R,4R)-2-N-(4-aminobutyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESNCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@H]2C=C[C@@H]1C21CC1
InChIInChI=1S/C21H26BrN3O2/c22-13-3-5-14(6-4-13)25-20(27)18-16-8-7-15(21(16)9-10-21)17(18)19(26)24-12-2-1-11-23/h3-8,15-18H,1-2,9-12,23H2,(H,24,26)(H,25,27)/t15-,16+,17+,18+/m0/s1
InChIKeyMXAUXQJFMGNYJF-BSDSXHPESA-N
XLogP3.07
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 53.07
H-Bond Donors ≤ 53
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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Related Compounds

(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(3-methoxypropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495743
(1R,2R,3R,4S)-2-N-(3-aminopropyl)-3-N-[(4-bromophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495853
tert-butyl N-[3-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propyl]carbamate
CID 67496376
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[3-(dimethylamino)-3-oxopropyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495181
(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
N'-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]butanediamide
CID 67495025
(1R,2R,3R,4S)-3-N-(4-acetylphenyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495918
(1R,2R,3R,4S)-2-N-(4-pyrrolidin-1-ylbutyl)-3-N-[4-(trifluoromethyl)phenyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495351
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-morpholin-4-yl-2-phenylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67496609
(1S,2R,3R,4R)-N-(4-bromophenyl)-3-[(3-phenylprop-2-enoylamino)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
CID 67495804
(1S,2R,3R,4R)-2-N-(4-bromophenyl)-3-N-[5-(diethylamino)pentan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495379
(1R,2R,3R,4S)-3-N-(6-methyl-3-pyridinyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide;hydrochloride
CID 127024798

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-2-N-(4-aminobutyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1S,2R,3R,4R)-2-N-(4-aminobutyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67496407) is (1S,2R,3R,4R)-2-N-(4-aminobutyl)-3-N-(4-bromophenyl)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-N-(4-aminobutyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1S,2R,3R,4R)-2-N-(4-aminobutyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is NCCCCNC(=O)[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)-2-N-(4-aminobutyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is MXAUXQJFMGNYJF-BSDSXHPESA-N. The full InChI is InChI=1S/C21H26BrN3O2/c22-13-3-5-14(6-4-13)25-20(27)18-16-8-7-15(21(16)9-10-21)17(18)19(26)24-12-2-1-11-23/h3-8,15-18H,1-2,9-12,23H2,(H,24,26)(H,25,27)/t15-,16+,17+,18+/m0/s1.
What are the key properties of (1S,2R,3R,4R)-2-N-(4-aminobutyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
(1S,2R,3R,4R)-2-N-(4-aminobutyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 432.36 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-2-N-(4-aminobutyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 67496407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).