(3R)-3-[7-[[(1R)-1-[4-(aminomethyl)cyclohexyl]pentyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H36N4O3 — CID 170701900

IUPAC(3R)-3-[7-[[(1R)-1-[4-(aminomethyl)cyclohexyl]pentyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCCC[C@@H](Nc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O)C1CCC(CN)CC1
InChIInChI=1S/C25H36N4O3/c1-2-3-6-20(17-10-8-16(14-26)9-11-17)27-21-7-4-5-18-19(21)15-29(25(18)32)22-12-13-23(30)28-24(22)31/h4-5,7,16-17,20,22,27H,2-3,6,8-15,26H2,1H3,(H,28,30,31)/t16?,17?,20-,22-/m1/s1
InChIKeyLQBGYCXEEQJSRH-VYAAAYNJSA-N
MW440.59 g/mol
LogP3.18
Rot. Bonds8

About (3R)-3-[7-[[(1R)-1-[4-(aminomethyl)cyclohexyl]pentyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3R)-3-[7-[[(1R)-1-[4-(aminomethyl)cyclohexyl]pentyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170701900) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is (3R)-3-[7-[[(1R)-1-[4-(aminomethyl)cyclohexyl]pentyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3R)-3-[7-[[(1R)-1-[4-(aminomethyl)cyclohexyl]pentyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170701900
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name(3R)-3-[7-[[(1R)-1-[4-(aminomethyl)cyclohexyl]pentyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCCC[C@@H](Nc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O)C1CCC(CN)CC1
InChIInChI=1S/C25H36N4O3/c1-2-3-6-20(17-10-8-16(14-26)9-11-17)27-21-7-4-5-18-19(21)15-29(25(18)32)22-12-13-23(30)28-24(22)31/h4-5,7,16-17,20,22,27H,2-3,6,8-15,26H2,1H3,(H,28,30,31)/t16?,17?,20-,22-/m1/s1
InChIKeyLQBGYCXEEQJSRH-VYAAAYNJSA-N
XLogP3.18
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3-[7-[[(1R)-1-[4-(aminomethyl)cyclohexyl]pentyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide
CID 162700348
3-[3-oxo-7-(1-sulfanylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138627200
3-[7-[[4-(aminomethyl)cyclohexyl]-pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175995384
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide
CID 134164434
icosyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 73294184
3-[7-[[(1R,3R)-3-(aminomethyl)cyclopentyl]-pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170701967
3-[7-[[1-(4-aminobutyl)-4-methylcyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 170702131
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]formamide;pent-1-yne
CID 156793826
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]-4-octylbenzamide
CID 73293447
3-[7-(2-chloroethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 142407873
3-[7-[(5-aminopentan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722576

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[7-[[(1R)-1-[4-(aminomethyl)cyclohexyl]pentyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3R)-3-[7-[[(1R)-1-[4-(aminomethyl)cyclohexyl]pentyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170701900) is (3R)-3-[7-[[(1R)-1-[4-(aminomethyl)cyclohexyl]pentyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3R)-3-[7-[[(1R)-1-[4-(aminomethyl)cyclohexyl]pentyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3R)-3-[7-[[(1R)-1-[4-(aminomethyl)cyclohexyl]pentyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCCC[C@@H](Nc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O)C1CCC(CN)CC1.
What is the InChIKey of (3R)-3-[7-[[(1R)-1-[4-(aminomethyl)cyclohexyl]pentyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LQBGYCXEEQJSRH-VYAAAYNJSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-2-3-6-20(17-10-8-16(14-26)9-11-17)27-21-7-4-5-18-19(21)15-29(25(18)32)22-12-13-23(30)28-24(22)31/h4-5,7,16-17,20,22,27H,2-3,6,8-15,26H2,1H3,(H,28,30,31)/t16?,17?,20-,22-/m1/s1.
What are the key properties of (3R)-3-[7-[[(1R)-1-[4-(aminomethyl)cyclohexyl]pentyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3R)-3-[7-[[(1R)-1-[4-(aminomethyl)cyclohexyl]pentyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 440.59 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[7-[[(1R)-1-[4-(aminomethyl)cyclohexyl]pentyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170701900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).