N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide;methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate

C40H49N9O5 — CID 157357671

IUPACN-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide;methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
SMILESCN1CCN(C(=O)N(Cc2ccc(C(=O)CN)cn2)c2ccccc2)CC1.COC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2ccccc2)nc1
InChIInChI=1S/C20H25N5O2.C20H24N4O3/c1-23-9-11-24(12-10-23)20(27)25(18-5-3-2-4-6-18)15-17-8-7-16(14-22-17)19(26)13-21;1-22-10-12-23(13-11-22)20(26)24(18-6-4-3-5-7-18)15-17-9-8-16(14-21-17)19(25)27-2/h2-8,14H,9-13,15,21H2,1H3;3-9,14H,10-13,15H2,1-2H3
InChIKeyBIGYEEUWXUCCNJ-UHFFFAOYSA-N
MW735.89 g/mol
LogP3.84
Rot. Bonds9

About N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide;methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate

N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide;methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate (PubChem CID 157357671) has the molecular formula C40H49N9O5 and a molecular weight of 735.89 g/mol. Its IUPAC name is N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide;methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound NameN-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide;methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
PubChem CID157357671
Molecular FormulaC40H49N9O5
Molecular Weight735.89 g/mol
Exact Mass735.39
IUPAC NameN-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide;methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
SMILESCN1CCN(C(=O)N(Cc2ccc(C(=O)CN)cn2)c2ccccc2)CC1.COC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2ccccc2)nc1
InChIInChI=1S/C20H25N5O2.C20H24N4O3/c1-23-9-11-24(12-10-23)20(27)25(18-5-3-2-4-6-18)15-17-8-7-16(14-22-17)19(26)13-21;1-22-10-12-23(13-11-22)20(26)24(18-6-4-3-5-7-18)15-17-9-8-16(14-21-17)19(25)27-2/h2-8,14H,9-13,15,21H2,1H3;3-9,14H,10-13,15H2,1-2H3
InChIKeyBIGYEEUWXUCCNJ-UHFFFAOYSA-N
XLogP3.84
TPSA148.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.89
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

Methyl 6-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-3-carboxylate
CID 24791265
Methyl 6-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)nicotinate
CID 24816895
Trimethyl 6,6',6''(nitrilotris(methylene))trinicotinate
CID 11216273
Methyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate
CID 102358979
methyl 6-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate
CID 134584008
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-[[4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate
CID 140894272
ethyl 6-[(4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894375
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
ethyl 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894509

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide;methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate?
The IUPAC name of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide;methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate (CID 157357671) is N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide;methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate.
What is the SMILES notation for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide;methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate?
The canonical SMILES for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide;methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate is CN1CCN(C(=O)N(Cc2ccc(C(=O)CN)cn2)c2ccccc2)CC1.COC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2ccccc2)nc1.
What is the InChIKey of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide;methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate?
The InChIKey is BIGYEEUWXUCCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2.C20H24N4O3/c1-23-9-11-24(12-10-23)20(27)25(18-5-3-2-4-6-18)15-17-8-7-16(14-22-17)19(26)13-21;1-22-10-12-23(13-11-22)20(26)24(18-6-4-3-5-7-18)15-17-9-8-16(14-21-17)19(25)27-2/h2-8,14H,9-13,15,21H2,1H3;3-9,14H,10-13,15H2,1-2H3.
What are the key properties of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide;methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate?
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide;methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate has a molecular weight of 735.89 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide;methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 157357671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).