N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(3-pyridin-3-ylphenyl)piperidine-1-carboxamide;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate

C52H55N7O5 — CID 158775997

IUPACN-[[4-(2-aminoacetyl)phenyl]methyl]-N-(3-pyridin-3-ylphenyl)piperidine-1-carboxamide;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc(-c3cccnc3)c2)cc1.NCC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc(-c3cccnc3)c2)cc1
InChIInChI=1S/C26H28N4O2.C26H27N3O3/c27-17-25(31)21-11-9-20(10-12-21)19-30(26(32)29-14-2-1-3-15-29)24-8-4-6-22(16-24)23-7-5-13-28-18-23;1-32-25(30)21-12-10-20(11-13-21)19-29(26(31)28-15-3-2-4-16-28)24-9-5-7-22(17-24)23-8-6-14-27-18-23/h4-13,16,18H,1-3,14-15,17,19,27H2;5-14,17-18H,2-4,15-16,19H2,1H3
InChIKeyIQMAOZFRJGFWLV-UHFFFAOYSA-N
MW858.06 g/mol
LogP9.65
Rot. Bonds11

About N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(3-pyridin-3-ylphenyl)piperidine-1-carboxamide;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate

N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(3-pyridin-3-ylphenyl)piperidine-1-carboxamide;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate (PubChem CID 158775997) has the molecular formula C52H55N7O5 and a molecular weight of 858.06 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(3-pyridin-3-ylphenyl)piperidine-1-carboxamide;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate.

Molecular Properties

Compound NameN-[[4-(2-aminoacetyl)phenyl]methyl]-N-(3-pyridin-3-ylphenyl)piperidine-1-carboxamide;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate
PubChem CID158775997
Molecular FormulaC52H55N7O5
Molecular Weight858.06 g/mol
Exact Mass857.43
IUPAC NameN-[[4-(2-aminoacetyl)phenyl]methyl]-N-(3-pyridin-3-ylphenyl)piperidine-1-carboxamide;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc(-c3cccnc3)c2)cc1.NCC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc(-c3cccnc3)c2)cc1
InChIInChI=1S/C26H28N4O2.C26H27N3O3/c27-17-25(31)21-11-9-20(10-12-21)19-30(26(32)29-14-2-1-3-15-29)24-8-4-6-22(16-24)23-7-5-13-28-18-23;1-32-25(30)21-12-10-20(11-13-21)19-29(26(31)28-15-3-2-4-16-28)24-9-5-7-22(17-24)23-8-6-14-27-18-23/h4-13,16,18H,1-3,14-15,17,19,27H2;5-14,17-18H,2-4,15-16,19H2,1H3
InChIKeyIQMAOZFRJGFWLV-UHFFFAOYSA-N
XLogP9.65
TPSA142.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.06
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(3-pyridin-3-ylphenyl)piperidine-1-carboxamide;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate 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-[[4-(2-aminoacetyl)phenyl]methyl]-N-(3-pyridin-3-ylphenyl)piperidine-1-carboxamide;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate?
The IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(3-pyridin-3-ylphenyl)piperidine-1-carboxamide;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate (CID 158775997) is N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(3-pyridin-3-ylphenyl)piperidine-1-carboxamide;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate.
What is the SMILES notation for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(3-pyridin-3-ylphenyl)piperidine-1-carboxamide;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate?
The canonical SMILES for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(3-pyridin-3-ylphenyl)piperidine-1-carboxamide;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc(-c3cccnc3)c2)cc1.NCC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc(-c3cccnc3)c2)cc1.
What is the InChIKey of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(3-pyridin-3-ylphenyl)piperidine-1-carboxamide;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate?
The InChIKey is IQMAOZFRJGFWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2.C26H27N3O3/c27-17-25(31)21-11-9-20(10-12-21)19-30(26(32)29-14-2-1-3-15-29)24-8-4-6-22(16-24)23-7-5-13-28-18-23;1-32-25(30)21-12-10-20(11-13-21)19-29(26(31)28-15-3-2-4-16-28)24-9-5-7-22(17-24)23-8-6-14-27-18-23/h4-13,16,18H,1-3,14-15,17,19,27H2;5-14,17-18H,2-4,15-16,19H2,1H3.
What are the key properties of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(3-pyridin-3-ylphenyl)piperidine-1-carboxamide;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate?
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(3-pyridin-3-ylphenyl)piperidine-1-carboxamide;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate has a molecular weight of 858.06 g/mol, XLogP of 9.65, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(3-pyridin-3-ylphenyl)piperidine-1-carboxamide;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate is sourced from PubChem (CID 158775997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).