5-[cyclobutylmethyl-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C30H35N5O4 — CID 163834216

About 5-[cyclobutylmethyl-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[cyclobutylmethyl-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 163834216) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is 5-[cyclobutylmethyl-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[cyclobutylmethyl-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 163834216
• Molecular Formula: C30H35N5O4
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.27
• IUPAC Name: 5-[cyclobutylmethyl-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(N(CC4CCC4)[C@H]4CCCC[C@@H]4NCc4cccnc4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H35N5O4/c36-27-13-12-26(28(37)33-27)35-29(38)22-11-10-21(15-23(22)30(35)39)34(18-19-5-3-6-19)25-9-2-1-8-24(25)32-17-20-7-4-14-31-16-20/h4,7,10-11,14-16,19,24-26,32H,1-3,5-6,8-9,12-13,17-18H2,(H,33,36,37)/t24-,25-,26?/m0/s1
• InChIKey: OGHHEARXYKJCKT-NPGWBMRXSA-N
• XLogP: 3.19
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[cyclobutylmethyl-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[cyclobutylmethyl-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 163834216) is 5-[cyclobutylmethyl-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[cyclobutylmethyl-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[cyclobutylmethyl-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N(CC4CCC4)[C@H]4CCCC[C@@H]4NCc4cccnc4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[cyclobutylmethyl-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is OGHHEARXYKJCKT-NPGWBMRXSA-N. The full InChI is InChI=1S/C30H35N5O4/c36-27-13-12-26(28(37)33-27)35-29(38)22-11-10-21(15-23(22)30(35)39)34(18-19-5-3-6-19)25-9-2-1-8-24(25)32-17-20-7-4-14-31-16-20/h4,7,10-11,14-16,19,24-26,32H,1-3,5-6,8-9,12-13,17-18H2,(H,33,36,37)/t24-,25-,26?/m0/s1.

What are the key properties of 5-[cyclobutylmethyl-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[cyclobutylmethyl-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 529.64 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[cyclobutylmethyl-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 163834216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).