N-[(2R)-3-(3,5-dibromophenyl)-1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide

C36H46Br2N6O3 — CID 10055970

IUPACN-[(2R)-3-(3,5-dibromophenyl)-1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
SMILESCCN1CCC(C2CCN(C(=O)[C@@H](Cc3cc(Br)cc(Br)c3)NC(=O)N3CCC(n4cc(-c5ccccc5)[nH]c4=O)CC3)CC2)CC1
InChIInChI=1S/C36H46Br2N6O3/c1-2-41-14-8-26(9-15-41)27-10-16-42(17-11-27)34(45)32(22-25-20-29(37)23-30(38)21-25)39-35(46)43-18-12-31(13-19-43)44-24-33(40-36(44)47)28-6-4-3-5-7-28/h3-7,20-21,23-24,26-27,31-32H,2,8-19,22H2,1H3,(H,39,46)(H,40,47)/t32-/m1/s1
InChIKeyROJRHMZHIIDVLU-JGCGQSQUSA-N
MW770.61 g/mol
LogP6.30
Rot. Bonds8

About N-[(2R)-3-(3,5-dibromophenyl)-1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide

N-[(2R)-3-(3,5-dibromophenyl)-1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide (PubChem CID 10055970) has the molecular formula C36H46Br2N6O3 and a molecular weight of 770.61 g/mol. Its IUPAC name is N-[(2R)-3-(3,5-dibromophenyl)-1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(3,5-dibromophenyl)-1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
PubChem CID10055970
Molecular FormulaC36H46Br2N6O3
Molecular Weight770.61 g/mol
Exact Mass768.20
IUPAC NameN-[(2R)-3-(3,5-dibromophenyl)-1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
SMILESCCN1CCC(C2CCN(C(=O)[C@@H](Cc3cc(Br)cc(Br)c3)NC(=O)N3CCC(n4cc(-c5ccccc5)[nH]c4=O)CC3)CC2)CC1
InChIInChI=1S/C36H46Br2N6O3/c1-2-41-14-8-26(9-15-41)27-10-16-42(17-11-27)34(45)32(22-25-20-29(37)23-30(38)21-25)39-35(46)43-18-12-31(13-19-43)44-24-33(40-36(44)47)28-6-4-3-5-7-28/h3-7,20-21,23-24,26-27,31-32H,2,8-19,22H2,1H3,(H,39,46)(H,40,47)/t32-/m1/s1
InChIKeyROJRHMZHIIDVLU-JGCGQSQUSA-N
XLogP6.30
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.61
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(3,5-dibromophenyl)-1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(2R)-3-(3,5-dibromophenyl)-1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide (CID 10055970) is N-[(2R)-3-(3,5-dibromophenyl)-1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(2R)-3-(3,5-dibromophenyl)-1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(2R)-3-(3,5-dibromophenyl)-1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide is CCN1CCC(C2CCN(C(=O)[C@@H](Cc3cc(Br)cc(Br)c3)NC(=O)N3CCC(n4cc(-c5ccccc5)[nH]c4=O)CC3)CC2)CC1.
What is the InChIKey of N-[(2R)-3-(3,5-dibromophenyl)-1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?
The InChIKey is ROJRHMZHIIDVLU-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H46Br2N6O3/c1-2-41-14-8-26(9-15-41)27-10-16-42(17-11-27)34(45)32(22-25-20-29(37)23-30(38)21-25)39-35(46)43-18-12-31(13-19-43)44-24-33(40-36(44)47)28-6-4-3-5-7-28/h3-7,20-21,23-24,26-27,31-32H,2,8-19,22H2,1H3,(H,39,46)(H,40,47)/t32-/m1/s1.
What are the key properties of N-[(2R)-3-(3,5-dibromophenyl)-1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?
N-[(2R)-3-(3,5-dibromophenyl)-1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide has a molecular weight of 770.61 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(3,5-dibromophenyl)-1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 10055970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).