pentyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate

C42H56N6O7 — CID 89227111

IUPACpentyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCCCCOC(=O)c1ccc(N2CCN(C(=O)[C@@H](Cc3cc(C)c(O)c(C)c3)OC(=O)N3CCC(N(C=O)CCc4ccccc4NC)CC3)CC2)nc1
InChIInChI=1S/C42H56N6O7/c1-5-6-9-24-54-41(52)34-12-13-38(44-28-34)45-20-22-46(23-21-45)40(51)37(27-32-25-30(2)39(50)31(3)26-32)55-42(53)47-18-15-35(16-19-47)48(29-49)17-14-33-10-7-8-11-36(33)43-4/h7-8,10-13,25-26,28-29,35,37,43,50H,5-6,9,14-24,27H2,1-4H3/t37-/m1/s1
InChIKeyYZGVCMGXZOZOHU-DIPNUNPCSA-N
MW756.94 g/mol
LogP5.35
Rot. Bonds16

About pentyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate

pentyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 89227111) has the molecular formula C42H56N6O7 and a molecular weight of 756.94 g/mol. Its IUPAC name is pentyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepentyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID89227111
Molecular FormulaC42H56N6O7
Molecular Weight756.94 g/mol
Exact Mass756.42
IUPAC Namepentyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCCCCOC(=O)c1ccc(N2CCN(C(=O)[C@@H](Cc3cc(C)c(O)c(C)c3)OC(=O)N3CCC(N(C=O)CCc4ccccc4NC)CC3)CC2)nc1
InChIInChI=1S/C42H56N6O7/c1-5-6-9-24-54-41(52)34-12-13-38(44-28-34)45-20-22-46(23-21-45)40(51)37(27-32-25-30(2)39(50)31(3)26-32)55-42(53)47-18-15-35(16-19-47)48(29-49)17-14-33-10-7-8-11-36(33)43-4/h7-8,10-13,25-26,28-29,35,37,43,50H,5-6,9,14-24,27H2,1-4H3/t37-/m1/s1
InChIKeyYZGVCMGXZOZOHU-DIPNUNPCSA-N
XLogP5.35
TPSA144.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.94
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze pentyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-methylpropyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 89227112
2-[4-[1-[(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid
CID 89083475
[(2R)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carboxylate
CID 89083493
6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 59842744
[2-[ethyl(propyl)amino]-2-oxoethyl] 6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 143429856
2-[4-[1-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid
CID 89083482
heptan-4-ol;[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carboxylate;2,4,6-trimethylphenol
CID 143294733
butyl 6-[4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 59842660
ethyl 6-[4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 59842722
3-morpholin-4-ylpropyl 6-[4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 135523909
4-[4-[1-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxyacetyl]piperidin-4-yl]piperidin-1-yl]-4-oxobutanoic acid
CID 143294606
2-morpholin-4-ylethyl 6-[4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 135523908

Frequently Asked Questions

What is the IUPAC name of pentyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of pentyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 89227111) is pentyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for pentyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for pentyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate is CCCCCOC(=O)c1ccc(N2CCN(C(=O)[C@@H](Cc3cc(C)c(O)c(C)c3)OC(=O)N3CCC(N(C=O)CCc4ccccc4NC)CC3)CC2)nc1.
What is the InChIKey of pentyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is YZGVCMGXZOZOHU-DIPNUNPCSA-N. The full InChI is InChI=1S/C42H56N6O7/c1-5-6-9-24-54-41(52)34-12-13-38(44-28-34)45-20-22-46(23-21-45)40(51)37(27-32-25-30(2)39(50)31(3)26-32)55-42(53)47-18-15-35(16-19-47)48(29-49)17-14-33-10-7-8-11-36(33)43-4/h7-8,10-13,25-26,28-29,35,37,43,50H,5-6,9,14-24,27H2,1-4H3/t37-/m1/s1.
What are the key properties of pentyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate?
pentyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 756.94 g/mol, XLogP of 5.35, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 89227111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).