(3aS,7aS)-2-[3-[4-[2-[cyclopropylmethyl(ethyl)amino]ethyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C24H39N3O3 — CID 98262004

About (3aS,7aS)-2-[3-[4-[2-[cyclopropylmethyl(ethyl)amino]ethyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,7aS)-2-[3-[4-[2-[cyclopropylmethyl(ethyl)amino]ethyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 98262004) has the molecular formula C24H39N3O3 and a molecular weight of 417.59 g/mol. Its IUPAC name is (3aS,7aS)-2-[3-[4-[2-[cyclopropylmethyl(ethyl)amino]ethyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,7aS)-2-[3-[4-[2-[cyclopropylmethyl(ethyl)amino]ethyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• PubChem CID: 98262004
• Molecular Formula: C24H39N3O3
• Molecular Weight: 417.59 g/mol
• Exact Mass: 417.30
• IUPAC Name: (3aS,7aS)-2-[3-[4-[2-[cyclopropylmethyl(ethyl)amino]ethyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• SMILES: CCN(CCC1CCN(C(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)CC1)CC1CC1
• InChI: InChI=1S/C24H39N3O3/c1-2-25(17-19-7-8-19)13-9-18-10-14-26(15-11-18)22(28)12-16-27-23(29)20-5-3-4-6-21(20)24(27)30/h18-21H,2-17H2,1H3/t20-,21-/m0/s1
• InChIKey: NOJRRNNJJAKIJB-SFTDATJTSA-N
• XLogP: 2.91
• TPSA: 60.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.59
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[3-[4-[2-[cyclopropylmethyl(ethyl)amino]ethyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The IUPAC name of (3aS,7aS)-2-[3-[4-[2-[cyclopropylmethyl(ethyl)amino]ethyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 98262004) is (3aS,7aS)-2-[3-[4-[2-[cyclopropylmethyl(ethyl)amino]ethyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

What is the SMILES notation for (3aS,7aS)-2-[3-[4-[2-[cyclopropylmethyl(ethyl)amino]ethyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The canonical SMILES for (3aS,7aS)-2-[3-[4-[2-[cyclopropylmethyl(ethyl)amino]ethyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CCN(CCC1CCN(C(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)CC1)CC1CC1.

What is the InChIKey of (3aS,7aS)-2-[3-[4-[2-[cyclopropylmethyl(ethyl)amino]ethyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The InChIKey is NOJRRNNJJAKIJB-SFTDATJTSA-N. The full InChI is InChI=1S/C24H39N3O3/c1-2-25(17-19-7-8-19)13-9-18-10-14-26(15-11-18)22(28)12-16-27-23(29)20-5-3-4-6-21(20)24(27)30/h18-21H,2-17H2,1H3/t20-,21-/m0/s1.

What are the key properties of (3aS,7aS)-2-[3-[4-[2-[cyclopropylmethyl(ethyl)amino]ethyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

(3aS,7aS)-2-[3-[4-[2-[cyclopropylmethyl(ethyl)amino]ethyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 417.59 g/mol, XLogP of 2.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,7aS)-2-[3-[4-[2-[cyclopropylmethyl(ethyl)amino]ethyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 98262004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).