tert-butyl 4-[(5-bromopyridine-2-carbonyl)-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]amino]piperidine-1-carboxylate

C31H34BrN3O5 — CID 59688878

IUPACtert-butyl 4-[(5-bromopyridine-2-carbonyl)-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]amino]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(CN(C(=O)c3ccc(Br)cn3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C31H34BrN3O5/c1-31(2,3)40-30(38)34-17-15-26(16-18-34)35(28(36)27-14-13-25(32)19-33-27)20-21-5-7-22(8-6-21)23-9-11-24(12-10-23)29(37)39-4/h5-14,19,26H,15-18,20H2,1-4H3
InChIKeyUMRZAUFEVSMORE-UHFFFAOYSA-N
MW608.53 g/mol
LogP6.34
Rot. Bonds6

About tert-butyl 4-[(5-bromopyridine-2-carbonyl)-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]amino]piperidine-1-carboxylate

tert-butyl 4-[(5-bromopyridine-2-carbonyl)-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]amino]piperidine-1-carboxylate (PubChem CID 59688878) has the molecular formula C31H34BrN3O5 and a molecular weight of 608.53 g/mol. Its IUPAC name is tert-butyl 4-[(5-bromopyridine-2-carbonyl)-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-bromopyridine-2-carbonyl)-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]amino]piperidine-1-carboxylate
PubChem CID59688878
Molecular FormulaC31H34BrN3O5
Molecular Weight608.53 g/mol
Exact Mass607.17
IUPAC Nametert-butyl 4-[(5-bromopyridine-2-carbonyl)-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]amino]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(CN(C(=O)c3ccc(Br)cn3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C31H34BrN3O5/c1-31(2,3)40-30(38)34-17-15-26(16-18-34)35(28(36)27-14-13-25(32)19-33-27)20-21-5-7-22(8-6-21)23-9-11-24(12-10-23)29(37)39-4/h5-14,19,26H,15-18,20H2,1-4H3
InChIKeyUMRZAUFEVSMORE-UHFFFAOYSA-N
XLogP6.34
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.53
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-bromopyridine-2-carbonyl)-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-bromopyridine-2-carbonyl)-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]amino]piperidine-1-carboxylate (CID 59688878) is tert-butyl 4-[(5-bromopyridine-2-carbonyl)-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-bromopyridine-2-carbonyl)-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-bromopyridine-2-carbonyl)-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]amino]piperidine-1-carboxylate is COC(=O)c1ccc(-c2ccc(CN(C(=O)c3ccc(Br)cn3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1.
What is the InChIKey of tert-butyl 4-[(5-bromopyridine-2-carbonyl)-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]amino]piperidine-1-carboxylate?
The InChIKey is UMRZAUFEVSMORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrN3O5/c1-31(2,3)40-30(38)34-17-15-26(16-18-34)35(28(36)27-14-13-25(32)19-33-27)20-21-5-7-22(8-6-21)23-9-11-24(12-10-23)29(37)39-4/h5-14,19,26H,15-18,20H2,1-4H3.
What are the key properties of tert-butyl 4-[(5-bromopyridine-2-carbonyl)-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[(5-bromopyridine-2-carbonyl)-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]amino]piperidine-1-carboxylate has a molecular weight of 608.53 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-bromopyridine-2-carbonyl)-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 59688878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).