N-[(4R,7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide

C22H28N4O5 — CID 11597124

IUPACN-[(4R,7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
SMILESCOc1ccccc1N1CCN(CCC(=O)NN2C(=O)C3C(C2=O)[C@H]2CC[C@@H]3O2)CC1
InChIInChI=1S/C22H28N4O5/c1-30-15-5-3-2-4-14(15)25-12-10-24(11-13-25)9-8-18(27)23-26-21(28)19-16-6-7-17(31-16)20(19)22(26)29/h2-5,16-17,19-20H,6-13H2,1H3,(H,23,27)/t16-,17+,19?,20?
InChIKeyKQPAMKYRNYOFST-FWYSVENZSA-N
MW428.49 g/mol
LogP0.40
Rot. Bonds6

About N-[(4R,7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide

N-[(4R,7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide (PubChem CID 11597124) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[(4R,7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[(4R,7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
PubChem CID11597124
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC NameN-[(4R,7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
SMILESCOc1ccccc1N1CCN(CCC(=O)NN2C(=O)C3C(C2=O)[C@H]2CC[C@@H]3O2)CC1
InChIInChI=1S/C22H28N4O5/c1-30-15-5-3-2-4-14(15)25-12-10-24(11-13-25)9-8-18(27)23-26-21(28)19-16-6-7-17(31-16)20(19)22(26)29/h2-5,16-17,19-20H,6-13H2,1H3,(H,23,27)/t16-,17+,19?,20?
InChIKeyKQPAMKYRNYOFST-FWYSVENZSA-N
XLogP0.40
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(4R,7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide with MolForge

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Related Compounds

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CID 35798356
N-[(E)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)dec-8-enyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 11548503
3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 10849160
N-(3,5-dimethoxyphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 1149684
propan-2-yl 3-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate
CID 110186525
N-[cyclohexyl(phenyl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 14208395
3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-propan-2-yloxyphenyl)propanamide
CID 109029549
N-(4-ethylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 109029533
3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3,4,5-trichlorophenyl)propanamide
CID 142695553
N-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 109020713
3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 10764762
3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982247

Frequently Asked Questions

What is the IUPAC name of N-[(4R,7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide?
The IUPAC name of N-[(4R,7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide (CID 11597124) is N-[(4R,7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-[(4R,7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide?
The canonical SMILES for N-[(4R,7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide is COc1ccccc1N1CCN(CCC(=O)NN2C(=O)C3C(C2=O)[C@H]2CC[C@@H]3O2)CC1.
What is the InChIKey of N-[(4R,7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide?
The InChIKey is KQPAMKYRNYOFST-FWYSVENZSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-30-15-5-3-2-4-14(15)25-12-10-24(11-13-25)9-8-18(27)23-26-21(28)19-16-6-7-17(31-16)20(19)22(26)29/h2-5,16-17,19-20H,6-13H2,1H3,(H,23,27)/t16-,17+,19?,20?.
What are the key properties of N-[(4R,7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide?
N-[(4R,7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide has a molecular weight of 428.49 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 11597124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).