4-butyl-1-(4-methoxyphenyl)-3-[(1S,2R,3R,4R)-4,7,7-trimethyl-3-naphthalen-1-ylbicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-one

C36H43NO3 — CID 102122089

IUPAC4-butyl-1-(4-methoxyphenyl)-3-[(1S,2R,3R,4R)-4,7,7-trimethyl-3-naphthalen-1-ylbicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-one
SMILESCCCCC1CN(c2ccc(OC)cc2)C(=O)C1C(=O)[C@H]1[C@@H](c2cccc3ccccc23)[C@@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C36H43NO3/c1-6-7-11-24-22-37(25-16-18-26(40-5)19-17-25)34(39)30(24)33(38)31-29-20-21-36(4,35(29,2)3)32(31)28-15-10-13-23-12-8-9-14-27(23)28/h8-10,12-19,24,29-32H,6-7,11,20-22H2,1-5H3/t24?,29-,30?,31+,32+,36+/m0/s1
InChIKeyTURMMMBJSSECMG-UPEAXJPRSA-N
MW537.74 g/mol
LogP8.04
Rot. Bonds8

About 4-butyl-1-(4-methoxyphenyl)-3-[(1S,2R,3R,4R)-4,7,7-trimethyl-3-naphthalen-1-ylbicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-one

4-butyl-1-(4-methoxyphenyl)-3-[(1S,2R,3R,4R)-4,7,7-trimethyl-3-naphthalen-1-ylbicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-one (PubChem CID 102122089) has the molecular formula C36H43NO3 and a molecular weight of 537.74 g/mol. Its IUPAC name is 4-butyl-1-(4-methoxyphenyl)-3-[(1S,2R,3R,4R)-4,7,7-trimethyl-3-naphthalen-1-ylbicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-butyl-1-(4-methoxyphenyl)-3-[(1S,2R,3R,4R)-4,7,7-trimethyl-3-naphthalen-1-ylbicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-one
PubChem CID102122089
Molecular FormulaC36H43NO3
Molecular Weight537.74 g/mol
Exact Mass537.32
IUPAC Name4-butyl-1-(4-methoxyphenyl)-3-[(1S,2R,3R,4R)-4,7,7-trimethyl-3-naphthalen-1-ylbicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-one
SMILESCCCCC1CN(c2ccc(OC)cc2)C(=O)C1C(=O)[C@H]1[C@@H](c2cccc3ccccc23)[C@@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C36H43NO3/c1-6-7-11-24-22-37(25-16-18-26(40-5)19-17-25)34(39)30(24)33(38)31-29-20-21-36(4,35(29,2)3)32(31)28-15-10-13-23-12-8-9-14-27(23)28/h8-10,12-19,24,29-32H,6-7,11,20-22H2,1-5H3/t24?,29-,30?,31+,32+,36+/m0/s1
InChIKeyTURMMMBJSSECMG-UPEAXJPRSA-N
XLogP8.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.74
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate
CID 10577670
[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(cyclohexylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate
CID 11071961
[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate
CID 10673356
[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(4-methoxy-N-propylanilino)-3-oxopropanoate
CID 135501156
(4S)-1-(4-methoxyphenyl)-3,3-dimethyl-4-naphthalen-1-ylazetidin-2-one
CID 15260095
trans-(2R,3R)-3-butyl-2-(4-methoxyphenyl)cyclohexan-1-one
CID 134968216
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-naphthalen-1-yl-1-propylpyrrolidine-2,3-dione
CID 108637534
2-[(3R,4R)-1-(4-bromophenyl)-2-oxo-4-propylpyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 46902961
1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 62302561
(3R)-3-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 10316011
(3R,4S)-3-benzyl-4-hydroxy-1-(4-methoxyphenyl)-4-methylpyrrolidin-2-one
CID 101405679
[2-(4-methoxyanilino)-2-oxoethyl] 1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate
CID 55406220

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(4-methoxyphenyl)-3-[(1S,2R,3R,4R)-4,7,7-trimethyl-3-naphthalen-1-ylbicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-one?
The IUPAC name of 4-butyl-1-(4-methoxyphenyl)-3-[(1S,2R,3R,4R)-4,7,7-trimethyl-3-naphthalen-1-ylbicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-one (CID 102122089) is 4-butyl-1-(4-methoxyphenyl)-3-[(1S,2R,3R,4R)-4,7,7-trimethyl-3-naphthalen-1-ylbicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 4-butyl-1-(4-methoxyphenyl)-3-[(1S,2R,3R,4R)-4,7,7-trimethyl-3-naphthalen-1-ylbicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 4-butyl-1-(4-methoxyphenyl)-3-[(1S,2R,3R,4R)-4,7,7-trimethyl-3-naphthalen-1-ylbicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-one is CCCCC1CN(c2ccc(OC)cc2)C(=O)C1C(=O)[C@H]1[C@@H](c2cccc3ccccc23)[C@@]2(C)CC[C@@H]1C2(C)C.
What is the InChIKey of 4-butyl-1-(4-methoxyphenyl)-3-[(1S,2R,3R,4R)-4,7,7-trimethyl-3-naphthalen-1-ylbicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-one?
The InChIKey is TURMMMBJSSECMG-UPEAXJPRSA-N. The full InChI is InChI=1S/C36H43NO3/c1-6-7-11-24-22-37(25-16-18-26(40-5)19-17-25)34(39)30(24)33(38)31-29-20-21-36(4,35(29,2)3)32(31)28-15-10-13-23-12-8-9-14-27(23)28/h8-10,12-19,24,29-32H,6-7,11,20-22H2,1-5H3/t24?,29-,30?,31+,32+,36+/m0/s1.
What are the key properties of 4-butyl-1-(4-methoxyphenyl)-3-[(1S,2R,3R,4R)-4,7,7-trimethyl-3-naphthalen-1-ylbicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-one?
4-butyl-1-(4-methoxyphenyl)-3-[(1S,2R,3R,4R)-4,7,7-trimethyl-3-naphthalen-1-ylbicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-one has a molecular weight of 537.74 g/mol, XLogP of 8.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(4-methoxyphenyl)-3-[(1S,2R,3R,4R)-4,7,7-trimethyl-3-naphthalen-1-ylbicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 102122089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).