8-cyclopropyl-6-[(3R)-4-[2-(2-hydroxyethoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile

C26H37N3O4 — CID 90282636

About 8-cyclopropyl-6-[(3R)-4-[2-(2-hydroxyethoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile

8-cyclopropyl-6-[(3R)-4-[2-(2-hydroxyethoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile (PubChem CID 90282636) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is 8-cyclopropyl-6-[(3R)-4-[2-(2-hydroxyethoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile.

Molecular Properties

• Compound Name: 8-cyclopropyl-6-[(3R)-4-[2-(2-hydroxyethoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile
• PubChem CID: 90282636
• Molecular Formula: C26H37N3O4
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.28
• IUPAC Name: 8-cyclopropyl-6-[(3R)-4-[2-(2-hydroxyethoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile
• SMILES: CC(C)[C@@H]1CN(c2cc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)CCN1C(=O)COCCO
• InChI: InChI=1S/C26H37N3O4/c1-17(2)24-14-28(7-8-29(24)25(31)16-32-10-9-30)23-11-19(18-5-6-18)22-15-33-26(3,4)12-20(22)21(23)13-27/h11,17-18,24,30H,5-10,12,14-16H2,1-4H3/t24-/m0/s1
• InChIKey: KQRCFGIOPXJXDK-DEOSSOPVSA-N
• XLogP: 2.97
• TPSA: 86.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-6-[(3R)-4-[2-(2-hydroxyethoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile?

The IUPAC name of 8-cyclopropyl-6-[(3R)-4-[2-(2-hydroxyethoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile (CID 90282636) is 8-cyclopropyl-6-[(3R)-4-[2-(2-hydroxyethoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile.

What is the SMILES notation for 8-cyclopropyl-6-[(3R)-4-[2-(2-hydroxyethoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile?

The canonical SMILES for 8-cyclopropyl-6-[(3R)-4-[2-(2-hydroxyethoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile is CC(C)[C@@H]1CN(c2cc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)CCN1C(=O)COCCO.

What is the InChIKey of 8-cyclopropyl-6-[(3R)-4-[2-(2-hydroxyethoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile?

The InChIKey is KQRCFGIOPXJXDK-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H37N3O4/c1-17(2)24-14-28(7-8-29(24)25(31)16-32-10-9-30)23-11-19(18-5-6-18)22-15-33-26(3,4)12-20(22)21(23)13-27/h11,17-18,24,30H,5-10,12,14-16H2,1-4H3/t24-/m0/s1.

What are the key properties of 8-cyclopropyl-6-[(3R)-4-[2-(2-hydroxyethoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile?

8-cyclopropyl-6-[(3R)-4-[2-(2-hydroxyethoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile has a molecular weight of 455.60 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopropyl-6-[(3R)-4-[2-(2-hydroxyethoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile is sourced from PubChem (CID 90282636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).