3-(4-tert-butylphenyl)-N-[[2-[(1S)-4-methylidene-2-oxocyclohexyl]-1-oxo-3H-isoindol-4-yl]methyl]propanamide

C29H34N2O3 — CID 159942197

IUPAC3-(4-tert-butylphenyl)-N-[[2-[(1S)-4-methylidene-2-oxocyclohexyl]-1-oxo-3H-isoindol-4-yl]methyl]propanamide
SMILESC=C1CC[C@H](N2Cc3c(CNC(=O)CCc4ccc(C(C)(C)C)cc4)cccc3C2=O)C(=O)C1
InChIInChI=1S/C29H34N2O3/c1-19-8-14-25(26(32)16-19)31-18-24-21(6-5-7-23(24)28(31)34)17-30-27(33)15-11-20-9-12-22(13-10-20)29(2,3)4/h5-7,9-10,12-13,25H,1,8,11,14-18H2,2-4H3,(H,30,33)/t25-/m0/s1
InChIKeyJNQMDQSMARUGHT-VWLOTQADSA-N
MW458.60 g/mol
LogP4.87
Rot. Bonds6

About 3-(4-tert-butylphenyl)-N-[[2-[(1S)-4-methylidene-2-oxocyclohexyl]-1-oxo-3H-isoindol-4-yl]methyl]propanamide

3-(4-tert-butylphenyl)-N-[[2-[(1S)-4-methylidene-2-oxocyclohexyl]-1-oxo-3H-isoindol-4-yl]methyl]propanamide (PubChem CID 159942197) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[[2-[(1S)-4-methylidene-2-oxocyclohexyl]-1-oxo-3H-isoindol-4-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-[[2-[(1S)-4-methylidene-2-oxocyclohexyl]-1-oxo-3H-isoindol-4-yl]methyl]propanamide
PubChem CID159942197
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name3-(4-tert-butylphenyl)-N-[[2-[(1S)-4-methylidene-2-oxocyclohexyl]-1-oxo-3H-isoindol-4-yl]methyl]propanamide
SMILESC=C1CC[C@H](N2Cc3c(CNC(=O)CCc4ccc(C(C)(C)C)cc4)cccc3C2=O)C(=O)C1
InChIInChI=1S/C29H34N2O3/c1-19-8-14-25(26(32)16-19)31-18-24-21(6-5-7-23(24)28(31)34)17-30-27(33)15-11-20-9-12-22(13-10-20)29(2,3)4/h5-7,9-10,12-13,25H,1,8,11,14-18H2,2-4H3,(H,30,33)/t25-/m0/s1
InChIKeyJNQMDQSMARUGHT-VWLOTQADSA-N
XLogP4.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-1-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
CID 158601626
2-(4-methylidene-2-oxocyclohexyl)-4-phenylmethoxy-3H-isoindol-1-one
CID 147611609
N-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]piperidine-4-carboxamide
CID 167471645
[3-[7-[[[2-(4-tert-butylphenyl)-2-oxoacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2R)-2-amino-3-methylbutanoate
CID 155316211
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-2-oxo-2-[4-(trifluoromethyl)phenyl]acetamide
CID 155316219
1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-4-yl]methyl]urea;1-[(3-chloro-4-methylphenyl)methyl]-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea;1-(3-chloro-4-methylphenyl)-3-[[4-methyl-2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 161266045
tert-butyl 4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoyl]piperazine-1-carboxylate
CID 167470457
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
N-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-2-naphthalen-2-yl-2-oxoacetamide
CID 155354902
tert-butyl 3-[7-[9-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]-2,8-dioxononyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 167688471
3-[7-[[(2-amino-2-methylbutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722046
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoic acid
CID 156735808

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[[2-[(1S)-4-methylidene-2-oxocyclohexyl]-1-oxo-3H-isoindol-4-yl]methyl]propanamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-[[2-[(1S)-4-methylidene-2-oxocyclohexyl]-1-oxo-3H-isoindol-4-yl]methyl]propanamide (CID 159942197) is 3-(4-tert-butylphenyl)-N-[[2-[(1S)-4-methylidene-2-oxocyclohexyl]-1-oxo-3H-isoindol-4-yl]methyl]propanamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[[2-[(1S)-4-methylidene-2-oxocyclohexyl]-1-oxo-3H-isoindol-4-yl]methyl]propanamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-[[2-[(1S)-4-methylidene-2-oxocyclohexyl]-1-oxo-3H-isoindol-4-yl]methyl]propanamide is C=C1CC[C@H](N2Cc3c(CNC(=O)CCc4ccc(C(C)(C)C)cc4)cccc3C2=O)C(=O)C1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-[[2-[(1S)-4-methylidene-2-oxocyclohexyl]-1-oxo-3H-isoindol-4-yl]methyl]propanamide?
The InChIKey is JNQMDQSMARUGHT-VWLOTQADSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-19-8-14-25(26(32)16-19)31-18-24-21(6-5-7-23(24)28(31)34)17-30-27(33)15-11-20-9-12-22(13-10-20)29(2,3)4/h5-7,9-10,12-13,25H,1,8,11,14-18H2,2-4H3,(H,30,33)/t25-/m0/s1.
What are the key properties of 3-(4-tert-butylphenyl)-N-[[2-[(1S)-4-methylidene-2-oxocyclohexyl]-1-oxo-3H-isoindol-4-yl]methyl]propanamide?
3-(4-tert-butylphenyl)-N-[[2-[(1S)-4-methylidene-2-oxocyclohexyl]-1-oxo-3H-isoindol-4-yl]methyl]propanamide has a molecular weight of 458.60 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-[[2-[(1S)-4-methylidene-2-oxocyclohexyl]-1-oxo-3H-isoindol-4-yl]methyl]propanamide is sourced from PubChem (CID 159942197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).