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

C32H38N2O4 — CID 18446031

IUPAC(3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CC/C(=C/c2ccccc2OC[C@@H](O)CN2CCC(c3ccc4ccccc4c3)CC2)C1=O
InChIInChI=1S/C32H38N2O4/c1-37-19-18-34-17-14-29(32(34)36)21-28-8-4-5-9-31(28)38-23-30(35)22-33-15-12-25(13-16-33)27-11-10-24-6-2-3-7-26(24)20-27/h2-11,20-21,25,30,35H,12-19,22-23H2,1H3/b29-21-/t30-/m0/s1
InChIKeyNTLJJLKFORLZNK-ZWBQBCQRSA-N
MW514.67 g/mol
LogP4.72
Rot. Bonds10

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

(3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 18446031) has the molecular formula C32H38N2O4 and a molecular weight of 514.67 g/mol. Its IUPAC name is (3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID18446031
Molecular FormulaC32H38N2O4
Molecular Weight514.67 g/mol
Exact Mass514.28
IUPAC Name(3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CC/C(=C/c2ccccc2OC[C@@H](O)CN2CCC(c3ccc4ccccc4c3)CC2)C1=O
InChIInChI=1S/C32H38N2O4/c1-37-19-18-34-17-14-29(32(34)36)21-28-8-4-5-9-31(28)38-23-30(35)22-33-15-12-25(13-16-33)27-11-10-24-6-2-3-7-26(24)20-27/h2-11,20-21,25,30,35H,12-19,22-23H2,1H3/b29-21-/t30-/m0/s1
InChIKeyNTLJJLKFORLZNK-ZWBQBCQRSA-N
XLogP4.72
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]pyrrolidin-2-one
CID 18446034
(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
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
(E)-3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methyl-N-phenylprop-2-enamide
CID 11477925
3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methyl]-1,3-oxazolidin-4-one
CID 154500256
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
(3E)-3-[[2-[(2S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]methylidene]oxolan-2-one
CID 58825293
1-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol
CID 22729129
4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid
CID 22729075
1-[[3-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methyl]pyrrolidin-2-one
CID 18446026
[4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 22729278

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]-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of (3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidin-2-one (CID 18446031) is (3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-1-(2-methoxyethyl)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]-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for (3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidin-2-one is COCCN1CC/C(=C/c2ccccc2OC[C@@H](O)CN2CCC(c3ccc4ccccc4c3)CC2)C1=O.
What is the InChIKey of (3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is NTLJJLKFORLZNK-ZWBQBCQRSA-N. The full InChI is InChI=1S/C32H38N2O4/c1-37-19-18-34-17-14-29(32(34)36)21-28-8-4-5-9-31(28)38-23-30(35)22-33-15-12-25(13-16-33)27-11-10-24-6-2-3-7-26(24)20-27/h2-11,20-21,25,30,35H,12-19,22-23H2,1H3/b29-21-/t30-/m0/s1.
What are the key properties of (3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidin-2-one?
(3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 514.67 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 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]-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 18446031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).