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

C97H120BrN11O17 — CID 160540259

IUPACN-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
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccnc(C(=O)N(Cc3ccccc3)OC3CCCCO3)c2)CC1.CC(C)(C)OC(=O)N1CCC(c2ccnc(C(=O)N(Cc3ccccc3)OC3CCCCO3)c2)CC1.CC(C)(C)OC(=O)N1CCC(c2ccnc(C(=O)N(O)Cc3ccccc3)c2)CC1.O=C(c1cc(Br)ccn1)N(Cc1ccccc1)OC1CCCCO1
InChIInChI=1S/C28H37N3O5.C28H35N3O5.C23H29N3O4.C18H19BrN2O3/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;1-23(2,3)30-22(28)25-13-10-18(11-14-25)19-9-12-24-20(15-19)21(27)26(29)16-17-7-5-4-6-8-17;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/h4-6,9-10,12,15,19,22,25H,7-8,11,13-14,16-18,20H2,1-3H3;4-6,9-10,12-13,15,19,25H,7-8,11,14,16-18,20H2,1-3H3;4-9,12,15,18,29H,10-11,13-14,16H2,1-3H3;1-3,6-7,9-10,12,17H,4-5,8,11,13H2
InChIKeyQWRPAEQFDHNPIG-UHFFFAOYSA-N
MW1791.99 g/mol
LogP18.68
Rot. Bonds21

About 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

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 (PubChem CID 160540259) has the molecular formula C97H120BrN11O17 and a molecular weight of 1791.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID160540259
Molecular FormulaC97H120BrN11O17
Molecular Weight1791.99 g/mol
Exact Mass1789.80
IUPAC NameN-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
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccnc(C(=O)N(Cc3ccccc3)OC3CCCCO3)c2)CC1.CC(C)(C)OC(=O)N1CCC(c2ccnc(C(=O)N(Cc3ccccc3)OC3CCCCO3)c2)CC1.CC(C)(C)OC(=O)N1CCC(c2ccnc(C(=O)N(O)Cc3ccccc3)c2)CC1.O=C(c1cc(Br)ccn1)N(Cc1ccccc1)OC1CCCCO1
InChIInChI=1S/C28H37N3O5.C28H35N3O5.C23H29N3O4.C18H19BrN2O3/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;1-23(2,3)30-22(28)25-13-10-18(11-14-25)19-9-12-24-20(15-19)21(27)26(29)16-17-7-5-4-6-8-17;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/h4-6,9-10,12,15,19,22,25H,7-8,11,13-14,16-18,20H2,1-3H3;4-6,9-10,12-13,15,19,25H,7-8,11,14,16-18,20H2,1-3H3;4-9,12,15,18,29H,10-11,13-14,16H2,1-3H3;1-3,6-7,9-10,12,17H,4-5,8,11,13H2
InChIKeyQWRPAEQFDHNPIG-UHFFFAOYSA-N
XLogP18.68
TPSA297.03 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001791.99
LogP ≤ 518.68
H-Bond Donors ≤ 51
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;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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC=C(c2ccnc(C(=O)N(Cc3ccccc3)OC3CCCCO3)c2)CC1.CC(C)(C)OC(=O)N1CCC(c2ccnc(C(=O)N(Cc3ccccc3)OC3CCCCO3)c2)CC1.CC(C)(C)OC(=O)N1CCC(c2ccnc(C(=O)N(O)Cc3ccccc3)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;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?
The InChIKey is QWRPAEQFDHNPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5.C28H35N3O5.C23H29N3O4.C18H19BrN2O3/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;1-23(2,3)30-22(28)25-13-10-18(11-14-25)19-9-12-24-20(15-19)21(27)26(29)16-17-7-5-4-6-8-17;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/h4-6,9-10,12,15,19,22,25H,7-8,11,13-14,16-18,20H2,1-3H3;4-6,9-10,12-13,15,19,25H,7-8,11,14,16-18,20H2,1-3H3;4-9,12,15,18,29H,10-11,13-14,16H2,1-3H3;1-3,6-7,9-10,12,17H,4-5,8,11,13H2.
What are the key properties of 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?
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 has a molecular weight of 1791.99 g/mol, XLogP of 18.68, 21 rotatable bonds, 1 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;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 is sourced from PubChem (CID 160540259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).