N-[(1S)-1-(2-cyclopropyloxyphenyl)ethyl]-2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindole-5-carboxamide

C26H26N2O5 — CID 158383440

IUPACN-[(1S)-1-(2-cyclopropyloxyphenyl)ethyl]-2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)CN(C1CCC(=O)CC1=O)C2=O)c1ccccc1OC1CC1
InChIInChI=1S/C26H26N2O5/c1-15(20-4-2-3-5-24(20)33-19-8-9-19)27-25(31)16-6-10-21-17(12-16)14-28(26(21)32)22-11-7-18(29)13-23(22)30/h2-6,10,12,15,19,22H,7-9,11,13-14H2,1H3,(H,27,31)/t15-,22?/m0/s1
InChIKeyGWBSPRRDMXBCQN-UEDXYCIISA-N
MW446.50 g/mol
LogP3.37
Rot. Bonds6

About N-[(1S)-1-(2-cyclopropyloxyphenyl)ethyl]-2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindole-5-carboxamide

N-[(1S)-1-(2-cyclopropyloxyphenyl)ethyl]-2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindole-5-carboxamide (PubChem CID 158383440) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is N-[(1S)-1-(2-cyclopropyloxyphenyl)ethyl]-2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-cyclopropyloxyphenyl)ethyl]-2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindole-5-carboxamide
PubChem CID158383440
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC NameN-[(1S)-1-(2-cyclopropyloxyphenyl)ethyl]-2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)CN(C1CCC(=O)CC1=O)C2=O)c1ccccc1OC1CC1
InChIInChI=1S/C26H26N2O5/c1-15(20-4-2-3-5-24(20)33-19-8-9-19)27-25(31)16-6-10-21-17(12-16)14-28(26(21)32)22-11-7-18(29)13-23(22)30/h2-6,10,12,15,19,22H,7-9,11,13-14H2,1H3,(H,27,31)/t15-,22?/m0/s1
InChIKeyGWBSPRRDMXBCQN-UEDXYCIISA-N
XLogP3.37
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dioxocyclohexyl)-N-[(1R)-1-(2-fluorophenyl)propyl]-1-oxo-3H-isoindole-5-carboxamide
CID 158268472
N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindole-5-carboxamide
CID 157176860
2-(2,4-dioxocyclohexyl)-N-[(1S)-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]ethyl]-1-oxo-3H-isoindole-5-carboxamide
CID 157081595
2-(2,4-dioxocyclohexyl)-4-fluoro-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-oxo-3H-isoindole-5-carboxamide
CID 159944577
N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338954
2-(2,6-dioxopiperidin-3-yl)-N-(3-methylbutan-2-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338775
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155339091
4-[3-oxo-6-(3-oxo-4-phenylbutyl)-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58079373
N-[(R)-cyclopentyl(phenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 167231155
2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-3H-isoindole-5-carboxamide
CID 155338677
3-[6-(2-methylpropanoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177251287
N-[4,6-di(cyclobutyloxy)pyrimidin-2-yl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 176972033

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-cyclopropyloxyphenyl)ethyl]-2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(2-cyclopropyloxyphenyl)ethyl]-2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindole-5-carboxamide (CID 158383440) is N-[(1S)-1-(2-cyclopropyloxyphenyl)ethyl]-2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2-cyclopropyloxyphenyl)ethyl]-2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(2-cyclopropyloxyphenyl)ethyl]-2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindole-5-carboxamide is C[C@H](NC(=O)c1ccc2c(c1)CN(C1CCC(=O)CC1=O)C2=O)c1ccccc1OC1CC1.
What is the InChIKey of N-[(1S)-1-(2-cyclopropyloxyphenyl)ethyl]-2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindole-5-carboxamide?
The InChIKey is GWBSPRRDMXBCQN-UEDXYCIISA-N. The full InChI is InChI=1S/C26H26N2O5/c1-15(20-4-2-3-5-24(20)33-19-8-9-19)27-25(31)16-6-10-21-17(12-16)14-28(26(21)32)22-11-7-18(29)13-23(22)30/h2-6,10,12,15,19,22H,7-9,11,13-14H2,1H3,(H,27,31)/t15-,22?/m0/s1.
What are the key properties of N-[(1S)-1-(2-cyclopropyloxyphenyl)ethyl]-2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindole-5-carboxamide?
N-[(1S)-1-(2-cyclopropyloxyphenyl)ethyl]-2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindole-5-carboxamide has a molecular weight of 446.50 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-cyclopropyloxyphenyl)ethyl]-2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindole-5-carboxamide is sourced from PubChem (CID 158383440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).