(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

C46H51N3O6 — CID 44555179

IUPAC(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
SMILESCCCc1c(O)c(O)c(C(=O)O)c2cc(Cc3ccccc3)c(C)cc12.O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C24H29N3O2.C22H22O4/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22;1-3-7-16-17-10-13(2)15(11-14-8-5-4-6-9-14)12-18(17)19(22(25)26)21(24)20(16)23/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28);4-6,8-10,12,23-24H,3,7,11H2,1-2H3,(H,25,26)/b12-11+;
InChIKeyRIUDZKXAOUXIGA-CALJPSDSSA-N
MW741.93 g/mol
LogP8.73
Rot. Bonds13

About (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

(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 (PubChem CID 44555179) has the molecular formula C46H51N3O6 and a molecular weight of 741.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44555179
Molecular FormulaC46H51N3O6
Molecular Weight741.93 g/mol
Exact Mass741.38
IUPAC Name(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
SMILESCCCc1c(O)c(O)c(C(=O)O)c2cc(Cc3ccccc3)c(C)cc12.O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C24H29N3O2.C22H22O4/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22;1-3-7-16-17-10-13(2)15(11-14-8-5-4-6-9-14)12-18(17)19(22(25)26)21(24)20(16)23/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28);4-6,8-10,12,23-24H,3,7,11H2,1-2H3,(H,25,26)/b12-11+;
InChIKeyRIUDZKXAOUXIGA-CALJPSDSSA-N
XLogP8.73
TPSA140.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.93
LogP ≤ 58.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 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

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-[2-(1-benzoylpiperidin-4-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 10150273
(Z)-N-[2-(1-benzoylpiperidin-4-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 68649842
N-[4-[1-(2-phenylethyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 54406074
(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
methyl 3-amino-5-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]benzoate
CID 134458747
N-[4-(1-methylsulfonylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 54177071
(E)-N-[4-[1-[1-[3-amino-5-(1-hydroxyethenyl)phenyl]ethenyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 163468241
(E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(3-nitrophenyl)prop-2-enamide
CID 52915387
(E)-N-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 15616538

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCc1c(O)c(O)c(C(=O)O)c2cc(Cc3ccccc3)c(C)cc12.O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of (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?
The InChIKey is RIUDZKXAOUXIGA-CALJPSDSSA-N. The full InChI is InChI=1S/C24H29N3O2.C22H22O4/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22;1-3-7-16-17-10-13(2)15(11-14-8-5-4-6-9-14)12-18(17)19(22(25)26)21(24)20(16)23/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28);4-6,8-10,12,23-24H,3,7,11H2,1-2H3,(H,25,26)/b12-11+;.
What are the key properties of (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?
(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 has a molecular weight of 741.93 g/mol, XLogP of 8.73, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 44555179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).