N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[[(E)-(2-hydroxy-6-oxo-4-phenylcyclohexylidene)methyl]amino]propanamide

C29H30N4O6 — CID 146438362

IUPACN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[[(E)-(2-hydroxy-6-oxo-4-phenylcyclohexylidene)methyl]amino]propanamide
SMILESO=C1CCC(N2Cc3c(NC(=O)CCN/C=C4/C(=O)CC(c5ccccc5)CC4O)cccc3C2=O)C(=O)N1
InChIInChI=1S/C29H30N4O6/c34-24-13-18(17-5-2-1-3-6-17)14-25(35)20(24)15-30-12-11-27(37)31-22-8-4-7-19-21(22)16-33(29(19)39)23-9-10-26(36)32-28(23)38/h1-8,15,18,23-24,30,34H,9-14,16H2,(H,31,37)(H,32,36,38)/b20-15+
InChIKeyOWCPVMQFRVANAX-HMMYKYKNSA-N
MW530.58 g/mol
LogP1.76
Rot. Bonds7

About N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[[(E)-(2-hydroxy-6-oxo-4-phenylcyclohexylidene)methyl]amino]propanamide

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[[(E)-(2-hydroxy-6-oxo-4-phenylcyclohexylidene)methyl]amino]propanamide (PubChem CID 146438362) has the molecular formula C29H30N4O6 and a molecular weight of 530.58 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[[(E)-(2-hydroxy-6-oxo-4-phenylcyclohexylidene)methyl]amino]propanamide.

Molecular Properties

Compound NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[[(E)-(2-hydroxy-6-oxo-4-phenylcyclohexylidene)methyl]amino]propanamide
PubChem CID146438362
Molecular FormulaC29H30N4O6
Molecular Weight530.58 g/mol
Exact Mass530.22
IUPAC NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[[(E)-(2-hydroxy-6-oxo-4-phenylcyclohexylidene)methyl]amino]propanamide
SMILESO=C1CCC(N2Cc3c(NC(=O)CCN/C=C4/C(=O)CC(c5ccccc5)CC4O)cccc3C2=O)C(=O)N1
InChIInChI=1S/C29H30N4O6/c34-24-13-18(17-5-2-1-3-6-17)14-25(35)20(24)15-30-12-11-27(37)31-22-8-4-7-19-21(22)16-33(29(19)39)23-9-10-26(36)32-28(23)38/h1-8,15,18,23-24,30,34H,9-14,16H2,(H,31,37)(H,32,36,38)/b20-15+
InChIKeyOWCPVMQFRVANAX-HMMYKYKNSA-N
XLogP1.76
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(2,6-dioxo-4-phenylcyclohexylidene)methoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
CID 146438527
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-6-hydroxyhexanamide
CID 155292313
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetamide
CID 146438189
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-11-oxoundecanamide
CID 126719053
4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;hydrochloride
CID 155292281
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide
CID 134164434
3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;carbanide;4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutanoic acid
CID 164997127
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 155292318
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-enamide
CID 73293262
4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;2,2,2-trifluoroacetic acid
CID 175815332
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[2-(2-nitrosoethoxy)ethylamino]propanamide
CID 156883078

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[[(E)-(2-hydroxy-6-oxo-4-phenylcyclohexylidene)methyl]amino]propanamide?
The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[[(E)-(2-hydroxy-6-oxo-4-phenylcyclohexylidene)methyl]amino]propanamide (CID 146438362) is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[[(E)-(2-hydroxy-6-oxo-4-phenylcyclohexylidene)methyl]amino]propanamide.
What is the SMILES notation for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[[(E)-(2-hydroxy-6-oxo-4-phenylcyclohexylidene)methyl]amino]propanamide?
The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[[(E)-(2-hydroxy-6-oxo-4-phenylcyclohexylidene)methyl]amino]propanamide is O=C1CCC(N2Cc3c(NC(=O)CCN/C=C4/C(=O)CC(c5ccccc5)CC4O)cccc3C2=O)C(=O)N1.
What is the InChIKey of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[[(E)-(2-hydroxy-6-oxo-4-phenylcyclohexylidene)methyl]amino]propanamide?
The InChIKey is OWCPVMQFRVANAX-HMMYKYKNSA-N. The full InChI is InChI=1S/C29H30N4O6/c34-24-13-18(17-5-2-1-3-6-17)14-25(35)20(24)15-30-12-11-27(37)31-22-8-4-7-19-21(22)16-33(29(19)39)23-9-10-26(36)32-28(23)38/h1-8,15,18,23-24,30,34H,9-14,16H2,(H,31,37)(H,32,36,38)/b20-15+.
What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[[(E)-(2-hydroxy-6-oxo-4-phenylcyclohexylidene)methyl]amino]propanamide?
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[[(E)-(2-hydroxy-6-oxo-4-phenylcyclohexylidene)methyl]amino]propanamide has a molecular weight of 530.58 g/mol, XLogP of 1.76, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[[(E)-(2-hydroxy-6-oxo-4-phenylcyclohexylidene)methyl]amino]propanamide is sourced from PubChem (CID 146438362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).