4-[(1S,3S)-3-[5-[4-[[[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclopentyl]oxy-2-methoxybenzonitrile

C43H51N7O7 — CID 175856367

About 4-[(1S,3S)-3-[5-[4-[[[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclopentyl]oxy-2-methoxybenzonitrile

4-[(1S,3S)-3-[5-[4-[[[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclopentyl]oxy-2-methoxybenzonitrile (PubChem CID 175856367) has the molecular formula C43H51N7O7 and a molecular weight of 777.92 g/mol. Its IUPAC name is 4-[(1S,3S)-3-[5-[4-[[[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclopentyl]oxy-2-methoxybenzonitrile.

Molecular Properties

• Compound Name: 4-[(1S,3S)-3-[5-[4-[[[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclopentyl]oxy-2-methoxybenzonitrile
• PubChem CID: 175856367
• Molecular Formula: C43H51N7O7
• Molecular Weight: 777.92 g/mol
• Exact Mass: 777.38
• IUPAC Name: 4-[(1S,3S)-3-[5-[4-[[[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclopentyl]oxy-2-methoxybenzonitrile
• SMILES: COc1cc(O[C@H]2CC[C@H](N3C=C(N4CCC(CN(C(C)C)C5CC(Oc6ccc7c(c6)C(=O)N([C@H]6CCC(=O)NC6=O)C7=O)C5)CC4)N=CC3)C2)ccc1C#N
• InChI: InChI=1S/C43H51N7O7/c1-26(2)49(30-19-34(20-30)57-32-8-9-35-36(21-32)43(54)50(42(35)53)37-10-11-40(51)46-41(37)52)24-27-12-15-47(16-13-27)39-25-48(17-14-45-39)29-5-7-31(18-29)56-33-6-4-28(23-44)38(22-33)55-3/h4,6,8-9,14,21-22,25-27,29-31,34,37H,5,7,10-13,15-20,24H2,1-3H3,(H,46,51,52)/t29-,30?,31-,34?,37-/m0/s1
• InChIKey: OACJPSRWAVEGHB-ZDMWZDTASA-N
• XLogP: 4.49
• TPSA: 157.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.92
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3S)-3-[5-[4-[[[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclopentyl]oxy-2-methoxybenzonitrile?

The IUPAC name of 4-[(1S,3S)-3-[5-[4-[[[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclopentyl]oxy-2-methoxybenzonitrile (CID 175856367) is 4-[(1S,3S)-3-[5-[4-[[[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclopentyl]oxy-2-methoxybenzonitrile.

What is the SMILES notation for 4-[(1S,3S)-3-[5-[4-[[[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclopentyl]oxy-2-methoxybenzonitrile?

The canonical SMILES for 4-[(1S,3S)-3-[5-[4-[[[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclopentyl]oxy-2-methoxybenzonitrile is COc1cc(O[C@H]2CC[C@H](N3C=C(N4CCC(CN(C(C)C)C5CC(Oc6ccc7c(c6)C(=O)N([C@H]6CCC(=O)NC6=O)C7=O)C5)CC4)N=CC3)C2)ccc1C#N.

What is the InChIKey of 4-[(1S,3S)-3-[5-[4-[[[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclopentyl]oxy-2-methoxybenzonitrile?

The InChIKey is OACJPSRWAVEGHB-ZDMWZDTASA-N. The full InChI is InChI=1S/C43H51N7O7/c1-26(2)49(30-19-34(20-30)57-32-8-9-35-36(21-32)43(54)50(42(35)53)37-10-11-40(51)46-41(37)52)24-27-12-15-47(16-13-27)39-25-48(17-14-45-39)29-5-7-31(18-29)56-33-6-4-28(23-44)38(22-33)55-3/h4,6,8-9,14,21-22,25-27,29-31,34,37H,5,7,10-13,15-20,24H2,1-3H3,(H,46,51,52)/t29-,30?,31-,34?,37-/m0/s1.

What are the key properties of 4-[(1S,3S)-3-[5-[4-[[[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclopentyl]oxy-2-methoxybenzonitrile?

4-[(1S,3S)-3-[5-[4-[[[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclopentyl]oxy-2-methoxybenzonitrile has a molecular weight of 777.92 g/mol, XLogP of 4.49, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,3S)-3-[5-[4-[[[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclopentyl]oxy-2-methoxybenzonitrile is sourced from PubChem (CID 175856367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).