3-[7-[[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H33N5O4 — CID 171491543

IUPAC3-[7-[[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCc1cc(N)c(OC)cc1N1CCC(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C27H33N5O4/c1-3-16-13-20(28)24(36-2)14-23(16)31-11-9-17(10-12-31)29-21-6-4-5-18-19(21)15-32(27(18)35)22-7-8-25(33)30-26(22)34/h4-6,13-14,17,22,29H,3,7-12,15,28H2,1-2H3,(H,30,33,34)
InChIKeyZGTOCJVSUJYLOV-UHFFFAOYSA-N
MW491.59 g/mol
LogP2.68
Rot. Bonds6

About 3-[7-[[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171491543) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-[7-[[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171491543
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name3-[7-[[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCc1cc(N)c(OC)cc1N1CCC(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C27H33N5O4/c1-3-16-13-20(28)24(36-2)14-23(16)31-11-9-17(10-12-31)29-21-6-4-5-18-19(21)15-32(27(18)35)22-7-8-25(33)30-26(22)34/h4-6,13-14,17,22,29H,3,7-12,15,28H2,1-2H3,(H,30,33,34)
InChIKeyZGTOCJVSUJYLOV-UHFFFAOYSA-N
XLogP2.68
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138694260
(3S)-3-[7-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314503
icosyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 73294184
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
3-[7-[[1-[(4-methoxyphenyl)methyl]-4-oxa-1-azaspiro[5.5]undecan-9-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170701990
(3S)-3-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314609
[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclohexyl]carbamic acid
CID 174190318
tert-butyl N-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]carbamate
CID 138467669
3-[7-[(4-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314389
(3R)-3-(3-oxo-7-piperidin-4-yloxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 175756568
tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclohexyl]-N-methylcarbamate
CID 175995361
N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidine-1-carbonyl]phenyl]formamide
CID 138611916

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171491543) is 3-[7-[[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCc1cc(N)c(OC)cc1N1CCC(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 3-[7-[[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZGTOCJVSUJYLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-3-16-13-20(28)24(36-2)14-23(16)31-11-9-17(10-12-31)29-21-6-4-5-18-19(21)15-32(27(18)35)22-7-8-25(33)30-26(22)34/h4-6,13-14,17,22,29H,3,7-12,15,28H2,1-2H3,(H,30,33,34).
What are the key properties of 3-[7-[[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 491.59 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171491543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).