(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

C26H25BrN2O2 — CID 67495804

IUPAC(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
SMILESO=C(C=Cc1ccccc1)NC[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C26H25BrN2O2/c27-18-7-9-19(10-8-18)29-25(31)24-20(21-11-12-22(24)26(21)14-15-26)16-28-23(30)13-6-17-4-2-1-3-5-17/h1-13,20-22,24H,14-16H2,(H,28,30)(H,29,31)/t20-,21-,22+,24+/m1/s1
InChIKeyBBIBBQRTCFIGSO-SVPADUAOSA-N
MW477.40 g/mol
LogP5.05
Rot. Bonds6

About (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

(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 (PubChem CID 67495804) has the molecular formula C26H25BrN2O2 and a molecular weight of 477.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67495804
Molecular FormulaC26H25BrN2O2
Molecular Weight477.40 g/mol
Exact Mass476.11
IUPAC Name(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
SMILESO=C(C=Cc1ccccc1)NC[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C26H25BrN2O2/c27-18-7-9-19(10-8-18)29-25(31)24-20(21-11-12-22(24)26(21)14-15-26)16-28-23(30)13-6-17-4-2-1-3-5-17/h1-13,20-22,24H,14-16H2,(H,28,30)(H,29,31)/t20-,21-,22+,24+/m1/s1
InChIKeyBBIBBQRTCFIGSO-SVPADUAOSA-N
XLogP5.05
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-4-methylpyridine-3-carboxamide
CID 67495874
(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
N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 2887824
(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
(1S,2S,3R,4R)-3-(phenylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
CID 11903977
(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
(1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[3-methoxypropanoyl(methyl)amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
CID 67496282
3-[(3-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 2832308
(E)-3-phenyl-N-[4-[(2-phenylacetyl)amino]phenyl]prop-2-enamide
CID 17102397
N-(oxiran-2-ylmethyl)-3-phenylprop-2-enamide
CID 131846680
(E)-N-[2-(4-methylanilino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 9411615
(1S,2S,3R,4R)-3-[(4-iodophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 11907052

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(C=Cc1ccccc1)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-[(3-phenylprop-2-enoylamino)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The InChIKey is BBIBBQRTCFIGSO-SVPADUAOSA-N. The full InChI is InChI=1S/C26H25BrN2O2/c27-18-7-9-19(10-8-18)29-25(31)24-20(21-11-12-22(24)26(21)14-15-26)16-28-23(30)13-6-17-4-2-1-3-5-17/h1-13,20-22,24H,14-16H2,(H,28,30)(H,29,31)/t20-,21-,22+,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 477.40 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67495804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).