N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide;bis(tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate);tert-butyl 4-[2-(hydroxycarbamoyl)-4-pyridinyl]piperidine-1-carboxylate

C90H112BrN11O17 — CID 158870326

IUPACN-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide;bis(tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate);tert-butyl 4-[2-(hydroxycarbamoyl)-4-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccnc(C(=O)N(Cc3ccccc3)OC3CCCCO3)c2)CC1.CC(C)(C)OC(=O)N1CC=C(c2ccnc(C(=O)N(Cc3ccccc3)OC3CCCCO3)c2)CC1.CC(C)(C)OC(=O)N1CCC(c2ccnc(C(=O)NO)c2)CC1.O=C(c1cc(Br)ccn1)N(Cc1ccccc1)OC1CCCCO1
InChIInChI=1S/2C28H35N3O5.C18H19BrN2O3.C16H23N3O4/c2*1-28(2,3)35-27(33)30-16-13-22(14-17-30)23-12-15-29-24(19-23)26(32)31(20-21-9-5-4-6-10-21)36-25-11-7-8-18-34-25;19-15-9-10-20-16(12-15)18(22)21(13-14-6-2-1-3-7-14)24-17-8-4-5-11-23-17;1-16(2,3)23-15(21)19-8-5-11(6-9-19)12-4-7-17-13(10-12)14(20)18-22/h2*4-6,9-10,12-13,15,19,25H,7-8,11,14,16-18,20H2,1-3H3;1-3,6-7,9-10,12,17H,4-5,8,11,13H2;4,7,10-11,22H,5-6,8-9H2,1-3H3,(H,18,20)
InChIKeyJBTJTLWCKBCLTF-UHFFFAOYSA-N
MW1699.85 g/mol
LogP16.67
Rot. Bonds19

About N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide;bis(tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate);tert-butyl 4-[2-(hydroxycarbamoyl)-4-pyridinyl]piperidine-1-carboxylate

N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide;bis(tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate);tert-butyl 4-[2-(hydroxycarbamoyl)-4-pyridinyl]piperidine-1-carboxylate (PubChem CID 158870326) has the molecular formula C90H112BrN11O17 and a molecular weight of 1699.85 g/mol. Its IUPAC name is N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide;bis(tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate);tert-butyl 4-[2-(hydroxycarbamoyl)-4-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound NameN-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide;bis(tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate);tert-butyl 4-[2-(hydroxycarbamoyl)-4-pyridinyl]piperidine-1-carboxylate
PubChem CID158870326
Molecular FormulaC90H112BrN11O17
Molecular Weight1699.85 g/mol
Exact Mass1697.74
IUPAC NameN-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide;bis(tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate);tert-butyl 4-[2-(hydroxycarbamoyl)-4-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccnc(C(=O)N(Cc3ccccc3)OC3CCCCO3)c2)CC1.CC(C)(C)OC(=O)N1CC=C(c2ccnc(C(=O)N(Cc3ccccc3)OC3CCCCO3)c2)CC1.CC(C)(C)OC(=O)N1CCC(c2ccnc(C(=O)NO)c2)CC1.O=C(c1cc(Br)ccn1)N(Cc1ccccc1)OC1CCCCO1
InChIInChI=1S/2C28H35N3O5.C18H19BrN2O3.C16H23N3O4/c2*1-28(2,3)35-27(33)30-16-13-22(14-17-30)23-12-15-29-24(19-23)26(32)31(20-21-9-5-4-6-10-21)36-25-11-7-8-18-34-25;19-15-9-10-20-16(12-15)18(22)21(13-14-6-2-1-3-7-14)24-17-8-4-5-11-23-17;1-16(2,3)23-15(21)19-8-5-11(6-9-19)12-4-7-17-13(10-12)14(20)18-22/h2*4-6,9-10,12-13,15,19,25H,7-8,11,14,16-18,20H2,1-3H3;1-3,6-7,9-10,12,17H,4-5,8,11,13H2;4,7,10-11,22H,5-6,8-9H2,1-3H3,(H,18,20)
InChIKeyJBTJTLWCKBCLTF-UHFFFAOYSA-N
XLogP16.67
TPSA305.82 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001699.85
LogP ≤ 516.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide;bis(tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate);tert-butyl 4-[2-(hydroxycarbamoyl)-4-pyridinyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2'-[benzyl-(tetrahydro-pyran-2-yloxy)-carbamoyl]-3,4,5,6-tetrahydro-2H-[4,4']bipyridinyl-1-carboxylic acid tert-butyl ester
CID 86681819
4-amino-N-benzyl-N-(oxan-2-yloxy)pyridine-2-carboxamide;N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide
CID 159673723
4-bromo-N-[(4-fluorophenyl)methyl]-N-(oxan-2-yloxy)pyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;ethane;bis(N-[(4-fluorophenyl)methyl]-N-hydroxy-4-phenylpyridine-2-carboxamide);N-[(4-fluorophenyl)methyl]-N-(oxan-2-yloxy)-4-phenylpyridine-2-carboxamide
CID 160292111
4-bromo-N-[(4-fluorophenyl)methyl]-N-(oxan-2-yloxy)pyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;bis(N-[(4-fluorophenyl)methyl]-N-hydroxy-4-phenylpyridine-2-carboxamide);N-[(4-fluorophenyl)methyl]-N-(oxan-2-yloxy)-4-phenylpyridine-2-carboxamide
CID 160429365
N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide;tert-butyl 4-[2-[benzyl(hydroxy)carbamoyl]-4-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]piperidine-1-carboxylate
CID 160540259
5-bromopyridine-2-carbaldehyde;tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate;N-[[5-(4-ethylphenyl)-2-pyridinyl]methyl]-N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 161340549

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide;bis(tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate);tert-butyl 4-[2-(hydroxycarbamoyl)-4-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide;bis(tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate);tert-butyl 4-[2-(hydroxycarbamoyl)-4-pyridinyl]piperidine-1-carboxylate (CID 158870326) is N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide;bis(tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate);tert-butyl 4-[2-(hydroxycarbamoyl)-4-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide;bis(tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate);tert-butyl 4-[2-(hydroxycarbamoyl)-4-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide;bis(tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate);tert-butyl 4-[2-(hydroxycarbamoyl)-4-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccnc(C(=O)N(Cc3ccccc3)OC3CCCCO3)c2)CC1.CC(C)(C)OC(=O)N1CC=C(c2ccnc(C(=O)N(Cc3ccccc3)OC3CCCCO3)c2)CC1.CC(C)(C)OC(=O)N1CCC(c2ccnc(C(=O)NO)c2)CC1.O=C(c1cc(Br)ccn1)N(Cc1ccccc1)OC1CCCCO1.
What is the InChIKey of N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide;bis(tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate);tert-butyl 4-[2-(hydroxycarbamoyl)-4-pyridinyl]piperidine-1-carboxylate?
The InChIKey is JBTJTLWCKBCLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H35N3O5.C18H19BrN2O3.C16H23N3O4/c2*1-28(2,3)35-27(33)30-16-13-22(14-17-30)23-12-15-29-24(19-23)26(32)31(20-21-9-5-4-6-10-21)36-25-11-7-8-18-34-25;19-15-9-10-20-16(12-15)18(22)21(13-14-6-2-1-3-7-14)24-17-8-4-5-11-23-17;1-16(2,3)23-15(21)19-8-5-11(6-9-19)12-4-7-17-13(10-12)14(20)18-22/h2*4-6,9-10,12-13,15,19,25H,7-8,11,14,16-18,20H2,1-3H3;1-3,6-7,9-10,12,17H,4-5,8,11,13H2;4,7,10-11,22H,5-6,8-9H2,1-3H3,(H,18,20).
What are the key properties of N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide;bis(tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate);tert-butyl 4-[2-(hydroxycarbamoyl)-4-pyridinyl]piperidine-1-carboxylate?
N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide;bis(tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate);tert-butyl 4-[2-(hydroxycarbamoyl)-4-pyridinyl]piperidine-1-carboxylate has a molecular weight of 1699.85 g/mol, XLogP of 16.67, 19 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-bromo-N-(oxan-2-yloxy)pyridine-2-carboxamide;bis(tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate);tert-butyl 4-[2-(hydroxycarbamoyl)-4-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 158870326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).