[(1R,2R,3R,4S)-3-[4-[[bis(3-bromopropyl)amino]methyl]phenyl]-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone

C26H30Br2N2O — CID 101039251

IUPAC[(1R,2R,3R,4S)-3-[4-[[bis(3-bromopropyl)amino]methyl]phenyl]-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)[C@H]1[C@H](c2ccc(CN(CCCBr)CCCBr)cc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C26H30Br2N2O/c27-12-3-15-30(16-4-13-28)18-19-6-8-20(9-7-19)24-21-10-11-22(17-21)25(24)26(31)23-5-1-2-14-29-23/h1-2,5-11,14,21-22,24-25H,3-4,12-13,15-18H2/t21-,22+,24-,25-/m1/s1
InChIKeyOJHLSIODHJXHQT-PEISPCAHSA-N
MW546.35 g/mol
LogP6.24
Rot. Bonds11

About [(1R,2R,3R,4S)-3-[4-[[bis(3-bromopropyl)amino]methyl]phenyl]-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone

[(1R,2R,3R,4S)-3-[4-[[bis(3-bromopropyl)amino]methyl]phenyl]-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone (PubChem CID 101039251) has the molecular formula C26H30Br2N2O and a molecular weight of 546.35 g/mol. Its IUPAC name is [(1R,2R,3R,4S)-3-[4-[[bis(3-bromopropyl)amino]methyl]phenyl]-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(1R,2R,3R,4S)-3-[4-[[bis(3-bromopropyl)amino]methyl]phenyl]-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone
PubChem CID101039251
Molecular FormulaC26H30Br2N2O
Molecular Weight546.35 g/mol
Exact Mass544.07
IUPAC Name[(1R,2R,3R,4S)-3-[4-[[bis(3-bromopropyl)amino]methyl]phenyl]-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)[C@H]1[C@H](c2ccc(CN(CCCBr)CCCBr)cc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C26H30Br2N2O/c27-12-3-15-30(16-4-13-28)18-19-6-8-20(9-7-19)24-21-10-11-22(17-21)25(24)26(31)23-5-1-2-14-29-23/h1-2,5-11,14,21-22,24-25H,3-4,12-13,15-18H2/t21-,22+,24-,25-/m1/s1
InChIKeyOJHLSIODHJXHQT-PEISPCAHSA-N
XLogP6.24
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.35
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone
CID 102003805
[(1R,2R,3R,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone
CID 102003806
[(1S,2S,3S,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone
CID 102003803
sodium [4-[(1S,2S,3S,4R)-3-(pyridine-2-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]phenyl]methanesulfonate
CID 101039252
sodium [4-[(1R,2R,3R,4S)-3-(pyridine-2-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]phenyl]methanesulfonate
CID 101039255
phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 99951737
N-benzyl-3-bromo-N-(3-bromopropyl)propan-1-amine
CID 23242798
dipyridin-2-yl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 67291878
benzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11055843
[(1S,2R,3R,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-(1-methylimidazol-2-yl)methanone
CID 102381329
[(1R,2S)-2-phenylcyclopropyl]-pyridin-2-ylmethanone
CID 1471621
[(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]-pyridin-2-ylmethanone
CID 46187279

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S)-3-[4-[[bis(3-bromopropyl)amino]methyl]phenyl]-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone?
The IUPAC name of [(1R,2R,3R,4S)-3-[4-[[bis(3-bromopropyl)amino]methyl]phenyl]-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone (CID 101039251) is [(1R,2R,3R,4S)-3-[4-[[bis(3-bromopropyl)amino]methyl]phenyl]-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(1R,2R,3R,4S)-3-[4-[[bis(3-bromopropyl)amino]methyl]phenyl]-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone?
The canonical SMILES for [(1R,2R,3R,4S)-3-[4-[[bis(3-bromopropyl)amino]methyl]phenyl]-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone is O=C(c1ccccn1)[C@H]1[C@H](c2ccc(CN(CCCBr)CCCBr)cc2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of [(1R,2R,3R,4S)-3-[4-[[bis(3-bromopropyl)amino]methyl]phenyl]-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone?
The InChIKey is OJHLSIODHJXHQT-PEISPCAHSA-N. The full InChI is InChI=1S/C26H30Br2N2O/c27-12-3-15-30(16-4-13-28)18-19-6-8-20(9-7-19)24-21-10-11-22(17-21)25(24)26(31)23-5-1-2-14-29-23/h1-2,5-11,14,21-22,24-25H,3-4,12-13,15-18H2/t21-,22+,24-,25-/m1/s1.
What are the key properties of [(1R,2R,3R,4S)-3-[4-[[bis(3-bromopropyl)amino]methyl]phenyl]-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone?
[(1R,2R,3R,4S)-3-[4-[[bis(3-bromopropyl)amino]methyl]phenyl]-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone has a molecular weight of 546.35 g/mol, XLogP of 6.24, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S)-3-[4-[[bis(3-bromopropyl)amino]methyl]phenyl]-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone is sourced from PubChem (CID 101039251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).