(E)-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobut-2-enoic acid

C28H30N2O3 — CID 59178634

IUPAC(E)-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobut-2-enoic acid
SMILESC[C@@H](NCC1CN(C(=O)/C=C/C(=O)O)CCC1c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C28H30N2O3/c1-20(24-13-7-11-22-10-5-6-12-26(22)24)29-18-23-19-30(27(31)14-15-28(32)33)17-16-25(23)21-8-3-2-4-9-21/h2-15,20,23,25,29H,16-19H2,1H3,(H,32,33)/b15-14+/t20-,23?,25?/m1/s1
InChIKeyNVGOOAHASHORNB-LTCHNLCOSA-N
MW442.56 g/mol
LogP4.76
Rot. Bonds7

About (E)-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobut-2-enoic acid

(E)-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 59178634) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is (E)-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID59178634
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name(E)-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobut-2-enoic acid
SMILESC[C@@H](NCC1CN(C(=O)/C=C/C(=O)O)CCC1c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C28H30N2O3/c1-20(24-13-7-11-22-10-5-6-12-26(22)24)29-18-23-19-30(27(31)14-15-28(32)33)17-16-25(23)21-8-3-2-4-9-21/h2-15,20,23,25,29H,16-19H2,1H3,(H,32,33)/b15-14+/t20-,23?,25?/m1/s1
InChIKeyNVGOOAHASHORNB-LTCHNLCOSA-N
XLogP4.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(3R)-3-methyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-5-oxopentanoic acid
CID 59178554
5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-1H-pyrrole-2-carboxylic acid
CID 59178591
4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid
CID 59178751
(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylic acid
CID 68913794
3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59178585
1-methyl-4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]pyrrole-2-carboxylic acid
CID 59178518
4-[[4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid
CID 59178652
2,2,2-trifluoro-1-[4-(3-fluorophenyl)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]ethanone
CID 59178628
4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid;hydrochloride
CID 66906017
4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-2-nitrobenzoic acid
CID 59178741
3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid
CID 59178526
3,5-difluoro-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]benzoic acid;hydrochloride
CID 66906442

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobut-2-enoic acid (CID 59178634) is (E)-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobut-2-enoic acid is C[C@@H](NCC1CN(C(=O)/C=C/C(=O)O)CCC1c1ccccc1)c1cccc2ccccc12.
What is the InChIKey of (E)-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is NVGOOAHASHORNB-LTCHNLCOSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-20(24-13-7-11-22-10-5-6-12-26(22)24)29-18-23-19-30(27(31)14-15-28(32)33)17-16-25(23)21-8-3-2-4-9-21/h2-15,20,23,25,29H,16-19H2,1H3,(H,32,33)/b15-14+/t20-,23?,25?/m1/s1.
What are the key properties of (E)-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 442.56 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 59178634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).