(3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]pyrrolidin-2-one

C29H32N2O3 — CID 18446034

IUPAC(3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]pyrrolidin-2-one
SMILESO=C1NCC/C1=C/c1ccccc1OC[C@@H](O)CN1CCC(c2ccc3ccccc3c2)CC1
InChIInChI=1S/C29H32N2O3/c32-27(20-34-28-8-4-3-7-25(28)18-26-11-14-30-29(26)33)19-31-15-12-22(13-16-31)24-10-9-21-5-1-2-6-23(21)17-24/h1-10,17-18,22,27,32H,11-16,19-20H2,(H,30,33)/b26-18-/t27-/m0/s1
InChIKeyVAEKXAAGWKEORA-QXEJOFBLSA-N
MW456.59 g/mol
LogP4.36
Rot. Bonds7

About (3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]pyrrolidin-2-one

(3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]pyrrolidin-2-one (PubChem CID 18446034) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is (3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]pyrrolidin-2-one.

Molecular Properties

Compound Name(3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]pyrrolidin-2-one
PubChem CID18446034
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name(3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]pyrrolidin-2-one
SMILESO=C1NCC/C1=C/c1ccccc1OC[C@@H](O)CN1CCC(c2ccc3ccccc3c2)CC1
InChIInChI=1S/C29H32N2O3/c32-27(20-34-28-8-4-3-7-25(28)18-26-11-14-30-29(26)33)19-31-15-12-22(13-16-31)24-10-9-21-5-1-2-6-23(21)17-24/h1-10,17-18,22,27,32H,11-16,19-20H2,(H,30,33)/b26-18-/t27-/m0/s1
InChIKeyVAEKXAAGWKEORA-QXEJOFBLSA-N
XLogP4.36
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 18446031
(5Z)-5-[[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-2-methyl-3-phenylimidazol-4-one
CID 22729085
3-[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methoxy-N-methylprop-2-enamide
CID 139825583
(E)-3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methyl-N-phenylprop-2-enamide
CID 11477925
3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 139825508
(3E)-3-[[2-[(2S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]methylidene]oxolan-2-one
CID 58825293
4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid
CID 22729075
3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methyl]-1,3-oxazolidin-4-one
CID 154500256
1-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol
CID 22729129
3-[2-[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825630
1-[[3-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methyl]pyrrolidin-2-one
CID 18446026
3-[3-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 139825531

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]pyrrolidin-2-one?
The IUPAC name of (3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]pyrrolidin-2-one (CID 18446034) is (3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]pyrrolidin-2-one.
What is the SMILES notation for (3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]pyrrolidin-2-one?
The canonical SMILES for (3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]pyrrolidin-2-one is O=C1NCC/C1=C/c1ccccc1OC[C@@H](O)CN1CCC(c2ccc3ccccc3c2)CC1.
What is the InChIKey of (3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]pyrrolidin-2-one?
The InChIKey is VAEKXAAGWKEORA-QXEJOFBLSA-N. The full InChI is InChI=1S/C29H32N2O3/c32-27(20-34-28-8-4-3-7-25(28)18-26-11-14-30-29(26)33)19-31-15-12-22(13-16-31)24-10-9-21-5-1-2-6-23(21)17-24/h1-10,17-18,22,27,32H,11-16,19-20H2,(H,30,33)/b26-18-/t27-/m0/s1.
What are the key properties of (3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]pyrrolidin-2-one?
(3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]pyrrolidin-2-one has a molecular weight of 456.59 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]pyrrolidin-2-one is sourced from PubChem (CID 18446034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).