3-[6-[[4-[(1R,2S)-2-(aminomethyl)cyclohexyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H35N5O3 — CID 167730493

IUPAC3-[6-[[4-[(1R,2S)-2-(aminomethyl)cyclohexyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNC[C@@H]1CCCC[C@H]1N1CCN(Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C25H35N5O3/c26-14-18-3-1-2-4-21(18)29-11-9-28(10-12-29)15-17-5-6-20-19(13-17)16-30(25(20)33)22-7-8-23(31)27-24(22)32/h5-6,13,18,21-22H,1-4,7-12,14-16,26H2,(H,27,31,32)/t18-,21+,22?/m0/s1
InChIKeyXCBVFMKETARXLQ-UTCGOKLKSA-N
MW453.59 g/mol
LogP1.08
Rot. Bonds5

About 3-[6-[[4-[(1R,2S)-2-(aminomethyl)cyclohexyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[4-[(1R,2S)-2-(aminomethyl)cyclohexyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167730493) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is 3-[6-[[4-[(1R,2S)-2-(aminomethyl)cyclohexyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[4-[(1R,2S)-2-(aminomethyl)cyclohexyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167730493
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Name3-[6-[[4-[(1R,2S)-2-(aminomethyl)cyclohexyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNC[C@@H]1CCCC[C@H]1N1CCN(Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C25H35N5O3/c26-14-18-3-1-2-4-21(18)29-11-9-28(10-12-29)15-17-5-6-20-19(13-17)16-30(25(20)33)22-7-8-23(31)27-24(22)32/h5-6,13,18,21-22H,1-4,7-12,14-16,26H2,(H,27,31,32)/t18-,21+,22?/m0/s1
InChIKeyXCBVFMKETARXLQ-UTCGOKLKSA-N
XLogP1.08
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[[4-(4-aminocyclohexyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715037
3-[6-[[4-(3-aminopropyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740272
3-[3-oxo-6-[[4-[(3S)-pyrrolidin-3-yl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727516
3-[6-[[4-(3-aminopropanoyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737566
3-[6-[[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716932
3-[6-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741414
3-[6-[[4-(methylamino)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734657
(3S)-3-[6-[[(1R,2S)-2-aminocyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170412602
3-[3-oxo-6-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726598
3-[5-[[4-[(3S,4S)-4-aminooxolan-3-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722413
3-[6-[[(3R,4S)-3-(aminomethyl)-4-ethoxypyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738766
3-[6-[[(3R,4R)-4-amino-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717028

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[(1R,2S)-2-(aminomethyl)cyclohexyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[4-[(1R,2S)-2-(aminomethyl)cyclohexyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167730493) is 3-[6-[[4-[(1R,2S)-2-(aminomethyl)cyclohexyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[4-[(1R,2S)-2-(aminomethyl)cyclohexyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[4-[(1R,2S)-2-(aminomethyl)cyclohexyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NC[C@@H]1CCCC[C@H]1N1CCN(Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 3-[6-[[4-[(1R,2S)-2-(aminomethyl)cyclohexyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XCBVFMKETARXLQ-UTCGOKLKSA-N. The full InChI is InChI=1S/C25H35N5O3/c26-14-18-3-1-2-4-21(18)29-11-9-28(10-12-29)15-17-5-6-20-19(13-17)16-30(25(20)33)22-7-8-23(31)27-24(22)32/h5-6,13,18,21-22H,1-4,7-12,14-16,26H2,(H,27,31,32)/t18-,21+,22?/m0/s1.
What are the key properties of 3-[6-[[4-[(1R,2S)-2-(aminomethyl)cyclohexyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[4-[(1R,2S)-2-(aminomethyl)cyclohexyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 453.59 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-[(1R,2S)-2-(aminomethyl)cyclohexyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167730493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).