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

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

3-[4-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167722536) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[4-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name	3-[4-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID	167722536
Molecular Formula	C21H28N4O4
Molecular Weight	400.48 g/mol
Exact Mass	400.21
IUPAC Name	3-[4-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES	COC[C@H]1C[C@@H](CN)N(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)C1
InChI	InChI=1S/C21H28N4O4/c1-29-12-13-7-16(8-22)24(9-13)10-14-3-2-4-15-11-25(21(28)19(14)15)17-5-6-18(26)23-20(17)27/h2-4,13,16-17H,5-12,22H2,1H3,(H,23,26,27)/t13-,16-,17?/m0/s1
InChIKey	XZWZPBBFUUPZPB-CCBDSKLWSA-N
XLogP	0.24
TPSA	104.97 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167722536) is 3-[4-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COC[C@H]1C[C@@H](CN)N(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)C1.

What is the InChIKey of 3-[4-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is XZWZPBBFUUPZPB-CCBDSKLWSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-29-12-13-7-16(8-22)24(9-13)10-14-3-2-4-15-11-25(21(28)19(14)15)17-5-6-18(26)23-20(17)27/h2-4,13,16-17H,5-12,22H2,1H3,(H,23,26,27)/t13-,16-,17?/m0/s1.

What are the key properties of 3-[4-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[4-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 400.48 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167722536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).