(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one

C25H30N2O2 — CID 46409969

IUPAC(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccc2ccccc12)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C25H30N2O2/c28-24(13-12-21-10-7-9-20-8-3-4-11-23(20)21)26-18-14-22(15-19-26)25(29)27-16-5-1-2-6-17-27/h3-4,7-13,22H,1-2,5-6,14-19H2/b13-12+
InChIKeyUFWVAFYFYDJAKG-OUKQBFOZSA-N
MW390.53 g/mol
LogP4.49
Rot. Bonds3

About (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one

(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one (PubChem CID 46409969) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
PubChem CID46409969
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccc2ccccc12)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C25H30N2O2/c28-24(13-12-21-10-7-9-20-8-3-4-11-23(20)21)26-18-14-22(15-19-26)25(29)27-16-5-1-2-6-17-27/h3-4,7-13,22H,1-2,5-6,14-19H2/b13-12+
InChIKeyUFWVAFYFYDJAKG-OUKQBFOZSA-N
XLogP4.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-aminopiperidin-1-yl)-3-naphthalen-1-ylprop-2-en-1-one
CID 92921074
(E)-3-naphthalen-1-yl-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 39487682
(E)-1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
CID 139906847
azepan-1-yl-[1-(naphthalene-1-carbonyl)piperidin-4-yl]methanone
CID 27659108
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 134029930
N-cyclopropyl-2-[4-[(Z)-3-naphthalen-1-ylprop-2-enoyl]piperazin-1-yl]acetamide
CID 97433139
(E)-3-[10-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]anthracen-9-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 54754331
N-(3-methyl-2-pyridinyl)-1-[(E)-3-naphthalen-1-ylprop-2-enoyl]piperidine-3-carboxamide
CID 55895162
4-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715944
(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 46628138
(E)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 26773682
(E)-1-[4-[3-(morpholine-4-carbonyl)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 43064167

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one (CID 46409969) is (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one is O=C(/C=C/c1cccc2ccccc12)N1CCC(C(=O)N2CCCCCC2)CC1.
What is the InChIKey of (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one?
The InChIKey is UFWVAFYFYDJAKG-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H30N2O2/c28-24(13-12-21-10-7-9-20-8-3-4-11-23(20)21)26-18-14-22(15-19-26)25(29)27-16-5-1-2-6-17-27/h3-4,7-13,22H,1-2,5-6,14-19H2/b13-12+.
What are the key properties of (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one?
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one has a molecular weight of 390.53 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one is sourced from PubChem (CID 46409969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).