[2-[3-[[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]carbamoyl]-1,2-oxazol-5-yl]-3-[4-(dimethylamino)phenoxy]-5-hydroxyphenyl] N-tert-butyl-N-[4-[4-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]piperidin-1-yl]butyl]carbamate

C65H76N10O13 — CID 136610131

About [2-[3-[[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]carbamoyl]-1,2-oxazol-5-yl]-3-[4-(dimethylamino)phenoxy]-5-hydroxyphenyl] N-tert-butyl-N-[4-[4-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]piperidin-1-yl]butyl]carbamate

[2-[3-[[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]carbamoyl]-1,2-oxazol-5-yl]-3-[4-(dimethylamino)phenoxy]-5-hydroxyphenyl] N-tert-butyl-N-[4-[4-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]piperidin-1-yl]butyl]carbamate (PubChem CID 136610131) has the molecular formula C65H76N10O13 and a molecular weight of 1205.38 g/mol. Its IUPAC name is [2-[3-[[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]carbamoyl]-1,2-oxazol-5-yl]-3-[4-(dimethylamino)phenoxy]-5-hydroxyphenyl] N-tert-butyl-N-[4-[4-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]piperidin-1-yl]butyl]carbamate.

Molecular Properties

• Compound Name: [2-[3-[[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]carbamoyl]-1,2-oxazol-5-yl]-3-[4-(dimethylamino)phenoxy]-5-hydroxyphenyl] N-tert-butyl-N-[4-[4-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]piperidin-1-yl]butyl]carbamate
• PubChem CID: 136610131
• Molecular Formula: C65H76N10O13
• Molecular Weight: 1205.38 g/mol
• Exact Mass: 1204.56
• IUPAC Name: [2-[3-[[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]carbamoyl]-1,2-oxazol-5-yl]-3-[4-(dimethylamino)phenoxy]-5-hydroxyphenyl] N-tert-butyl-N-[4-[4-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]piperidin-1-yl]butyl]carbamate
• SMILES: CN(C)c1ccc(Oc2cc(O)cc(OC(=O)N(CCCCN3CCC(NC(=O)c4cc(-c5c(O)cc(O)cc5Oc5ccc([N+](=O)[O-])cc5)on4)CC3)C(C)(C)C)c2-c2cc(C(=O)NC3CCN(C4CCN(Cc5ccccc5)CC4)CC3)no2)cc1
• InChI: InChI=1S/C65H76N10O13/c1-65(2,3)74(28-10-9-27-71-29-21-43(22-30-71)66-62(79)52-39-58(87-68-52)60-54(78)35-48(76)36-55(60)84-51-19-15-47(16-20-51)75(82)83)64(81)86-57-38-49(77)37-56(85-50-17-13-45(14-18-50)70(4)5)61(57)59-40-53(69-88-59)63(80)67-44-23-33-73(34-24-44)46-25-31-72(32-26-46)41-42-11-7-6-8-12-42/h6-8,11-20,35-40,43-44,46,76-78H,9-10,21-34,41H2,1-5H3,(H,66,79)(H,67,80)
• InChIKey: PNWAPUNZEZCSMR-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 275.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.38
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]carbamoyl]-1,2-oxazol-5-yl]-3-[4-(dimethylamino)phenoxy]-5-hydroxyphenyl] N-tert-butyl-N-[4-[4-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]piperidin-1-yl]butyl]carbamate?

The IUPAC name of [2-[3-[[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]carbamoyl]-1,2-oxazol-5-yl]-3-[4-(dimethylamino)phenoxy]-5-hydroxyphenyl] N-tert-butyl-N-[4-[4-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]piperidin-1-yl]butyl]carbamate (CID 136610131) is [2-[3-[[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]carbamoyl]-1,2-oxazol-5-yl]-3-[4-(dimethylamino)phenoxy]-5-hydroxyphenyl] N-tert-butyl-N-[4-[4-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]piperidin-1-yl]butyl]carbamate.

What is the SMILES notation for [2-[3-[[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]carbamoyl]-1,2-oxazol-5-yl]-3-[4-(dimethylamino)phenoxy]-5-hydroxyphenyl] N-tert-butyl-N-[4-[4-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]piperidin-1-yl]butyl]carbamate?

The canonical SMILES for [2-[3-[[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]carbamoyl]-1,2-oxazol-5-yl]-3-[4-(dimethylamino)phenoxy]-5-hydroxyphenyl] N-tert-butyl-N-[4-[4-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]piperidin-1-yl]butyl]carbamate is CN(C)c1ccc(Oc2cc(O)cc(OC(=O)N(CCCCN3CCC(NC(=O)c4cc(-c5c(O)cc(O)cc5Oc5ccc([N+](=O)[O-])cc5)on4)CC3)C(C)(C)C)c2-c2cc(C(=O)NC3CCN(C4CCN(Cc5ccccc5)CC4)CC3)no2)cc1.

What is the InChIKey of [2-[3-[[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]carbamoyl]-1,2-oxazol-5-yl]-3-[4-(dimethylamino)phenoxy]-5-hydroxyphenyl] N-tert-butyl-N-[4-[4-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]piperidin-1-yl]butyl]carbamate?

The InChIKey is PNWAPUNZEZCSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H76N10O13/c1-65(2,3)74(28-10-9-27-71-29-21-43(22-30-71)66-62(79)52-39-58(87-68-52)60-54(78)35-48(76)36-55(60)84-51-19-15-47(16-20-51)75(82)83)64(81)86-57-38-49(77)37-56(85-50-17-13-45(14-18-50)70(4)5)61(57)59-40-53(69-88-59)63(80)67-44-23-33-73(34-24-44)46-25-31-72(32-26-46)41-42-11-7-6-8-12-42/h6-8,11-20,35-40,43-44,46,76-78H,9-10,21-34,41H2,1-5H3,(H,66,79)(H,67,80).

What are the key properties of [2-[3-[[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]carbamoyl]-1,2-oxazol-5-yl]-3-[4-(dimethylamino)phenoxy]-5-hydroxyphenyl] N-tert-butyl-N-[4-[4-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]piperidin-1-yl]butyl]carbamate?

[2-[3-[[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]carbamoyl]-1,2-oxazol-5-yl]-3-[4-(dimethylamino)phenoxy]-5-hydroxyphenyl] N-tert-butyl-N-[4-[4-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]piperidin-1-yl]butyl]carbamate has a molecular weight of 1205.38 g/mol, XLogP of 10.80, 21 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]carbamoyl]-1,2-oxazol-5-yl]-3-[4-(dimethylamino)phenoxy]-5-hydroxyphenyl] N-tert-butyl-N-[4-[4-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]piperidin-1-yl]butyl]carbamate is sourced from PubChem (CID 136610131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).