N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide;methyl 6-[[4-(4-methylpiperazin-1-yl)-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate

C50H67N11O5 — CID 157220184

IUPACN-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide;methyl 6-[[4-(4-methylpiperazin-1-yl)-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate
SMILESCN1CCN(c2ccc(N(Cc3ccc(C(=O)CN)cn3)C(=O)N3CCCCC3)cc2)CC1.COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(N3CCN(C)CC3)cc2)nc1
InChIInChI=1S/C25H34N6O2.C25H33N5O3/c1-28-13-15-29(16-14-28)22-7-9-23(10-8-22)31(25(33)30-11-3-2-4-12-30)19-21-6-5-20(18-27-21)24(32)17-26;1-27-14-16-28(17-15-27)22-8-10-23(11-9-22)30(25(32)29-12-4-3-5-13-29)19-21-7-6-20(18-26-21)24(31)33-2/h5-10,18H,2-4,11-17,19,26H2,1H3;6-11,18H,3-5,12-17,19H2,1-2H3
InChIKeyASWUPGJGLVOOPD-UHFFFAOYSA-N
MW902.16 g/mol
LogP5.82
Rot. Bonds11

About N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide;methyl 6-[[4-(4-methylpiperazin-1-yl)-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate

N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide;methyl 6-[[4-(4-methylpiperazin-1-yl)-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate (PubChem CID 157220184) has the molecular formula C50H67N11O5 and a molecular weight of 902.16 g/mol. Its IUPAC name is N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide;methyl 6-[[4-(4-methylpiperazin-1-yl)-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound NameN-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide;methyl 6-[[4-(4-methylpiperazin-1-yl)-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate
PubChem CID157220184
Molecular FormulaC50H67N11O5
Molecular Weight902.16 g/mol
Exact Mass901.53
IUPAC NameN-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide;methyl 6-[[4-(4-methylpiperazin-1-yl)-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate
SMILESCN1CCN(c2ccc(N(Cc3ccc(C(=O)CN)cn3)C(=O)N3CCCCC3)cc2)CC1.COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(N3CCN(C)CC3)cc2)nc1
InChIInChI=1S/C25H34N6O2.C25H33N5O3/c1-28-13-15-29(16-14-28)22-7-9-23(10-8-22)31(25(33)30-11-3-2-4-12-30)19-21-6-5-20(18-27-21)24(32)17-26;1-27-14-16-28(17-15-27)22-8-10-23(11-9-22)30(25(32)29-12-4-3-5-13-29)19-21-7-6-20(18-26-21)24(31)33-2/h5-10,18H,2-4,11-17,19,26H2,1H3;6-11,18H,3-5,12-17,19H2,1-2H3
InChIKeyASWUPGJGLVOOPD-UHFFFAOYSA-N
XLogP5.82
TPSA155.23 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.16
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide;methyl 6-[[4-(4-methylpiperazin-1-yl)-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate
CID 102358979
methyl 6-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate
CID 134584107
methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate
CID 134584270
methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-3-fluoroanilino)methyl]pyridine-3-carboxylate
CID 140894379
methyl 6-[(2-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894384
Tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate
CID 140894833
methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-fluoroanilino)methyl]pyridine-3-carboxylate
CID 140895042
Tert-butyl 4-[(3-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate
CID 140895167
4-[(3-Fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylic acid
CID 153713101
4-[(4-Fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylic acid
CID 153713109
N-phenyl-N-[[5-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]piperidine-1-carboxamide;N-phenyl-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]piperidine-1-carboxamide
CID 158683747
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-(2-methylphenyl)piperazine-1-carboxamide;4-methyl-N-(2-methylphenyl)-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]piperazine-1-carboxamide
CID 158694319

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide;methyl 6-[[4-(4-methylpiperazin-1-yl)-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate?
The IUPAC name of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide;methyl 6-[[4-(4-methylpiperazin-1-yl)-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate (CID 157220184) is N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide;methyl 6-[[4-(4-methylpiperazin-1-yl)-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide;methyl 6-[[4-(4-methylpiperazin-1-yl)-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate?
The canonical SMILES for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide;methyl 6-[[4-(4-methylpiperazin-1-yl)-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate is CN1CCN(c2ccc(N(Cc3ccc(C(=O)CN)cn3)C(=O)N3CCCCC3)cc2)CC1.COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(N3CCN(C)CC3)cc2)nc1.
What is the InChIKey of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide;methyl 6-[[4-(4-methylpiperazin-1-yl)-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate?
The InChIKey is ASWUPGJGLVOOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2.C25H33N5O3/c1-28-13-15-29(16-14-28)22-7-9-23(10-8-22)31(25(33)30-11-3-2-4-12-30)19-21-6-5-20(18-27-21)24(32)17-26;1-27-14-16-28(17-15-27)22-8-10-23(11-9-22)30(25(32)29-12-4-3-5-13-29)19-21-7-6-20(18-26-21)24(31)33-2/h5-10,18H,2-4,11-17,19,26H2,1H3;6-11,18H,3-5,12-17,19H2,1-2H3.
What are the key properties of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide;methyl 6-[[4-(4-methylpiperazin-1-yl)-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate?
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide;methyl 6-[[4-(4-methylpiperazin-1-yl)-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate has a molecular weight of 902.16 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide;methyl 6-[[4-(4-methylpiperazin-1-yl)-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 157220184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).