methyl 3-amino-5-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]benzoate

C26H32N4O4 — CID 134458747

IUPACmethyl 3-amino-5-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1cc(N)cc(C(=O)N2CCC(CCCCNC(=O)/C=C/c3cccnc3)CC2)c1
InChIInChI=1S/C26H32N4O4/c1-34-26(33)22-15-21(16-23(27)17-22)25(32)30-13-9-19(10-14-30)5-2-3-12-29-24(31)8-7-20-6-4-11-28-18-20/h4,6-8,11,15-19H,2-3,5,9-10,12-14,27H2,1H3,(H,29,31)/b8-7+
InChIKeyGQVALVGTGUAXFH-BQYQJAHWSA-N
MW464.57 g/mol
LogP3.30
Rot. Bonds9

About methyl 3-amino-5-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]benzoate

methyl 3-amino-5-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]benzoate (PubChem CID 134458747) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is methyl 3-amino-5-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]benzoate
PubChem CID134458747
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Namemethyl 3-amino-5-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1cc(N)cc(C(=O)N2CCC(CCCCNC(=O)/C=C/c3cccnc3)CC2)c1
InChIInChI=1S/C26H32N4O4/c1-34-26(33)22-15-21(16-23(27)17-22)25(32)30-13-9-19(10-14-30)5-2-3-12-29-24(31)8-7-20-6-4-11-28-18-20/h4,6-8,11,15-19H,2-3,5,9-10,12-14,27H2,1H3,(H,29,31)/b8-7+
InChIKeyGQVALVGTGUAXFH-BQYQJAHWSA-N
XLogP3.30
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-amino-5-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]benzoate with MolForge

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Related Compounds

(E)-N-[4-[1-[1-[3-amino-5-(1-hydroxyethenyl)phenyl]ethenyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 163468241
N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide;hydrochloride
CID 146159435
N-[6-(1-benzoylpiperidin-4-yl)hexyl]-3-pyridin-3-ylprop-2-enamide
CID 68649734
(E)-N-[4-(1-acetylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 10236764
[3-[4-[4-(3-pyridin-3-ylprop-2-enoylamino)butyl]piperidine-1-carbonyl]phenyl] carbamate
CID 175007745
(Z)-N-[2-(1-benzoylpiperidin-4-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 68649842
(E)-N-[2-(1-benzoylpiperidin-4-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 10150273
N-[4-(1-methylsulfonylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 54177071
N-[4-[1-(2-phenylethyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 54406074
(E)-3-(3-methoxyphenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide
CID 108924817
(E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide;7-benzyl-2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid
CID 44555179
N-[4-[1-(3-naphthalen-2-ylprop-2-enylsulfonyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 174371307

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 3-amino-5-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]benzoate (CID 134458747) is methyl 3-amino-5-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 3-amino-5-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 3-amino-5-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]benzoate is COC(=O)c1cc(N)cc(C(=O)N2CCC(CCCCNC(=O)/C=C/c3cccnc3)CC2)c1.
What is the InChIKey of methyl 3-amino-5-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]benzoate?
The InChIKey is GQVALVGTGUAXFH-BQYQJAHWSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-34-26(33)22-15-21(16-23(27)17-22)25(32)30-13-9-19(10-14-30)5-2-3-12-29-24(31)8-7-20-6-4-11-28-18-20/h4,6-8,11,15-19H,2-3,5,9-10,12-14,27H2,1H3,(H,29,31)/b8-7+.
What are the key properties of methyl 3-amino-5-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]benzoate?
methyl 3-amino-5-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]benzoate has a molecular weight of 464.57 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 134458747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).