1-[(4aS,8aR)-4-(1-hydroxycyclopentanecarbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone

C25H33Cl2N3O4 — CID 167662944

About 1-[(4aS,8aR)-4-(1-hydroxycyclopentanecarbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone

1-[(4aS,8aR)-4-(1-hydroxycyclopentanecarbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone (PubChem CID 167662944) has the molecular formula C25H33Cl2N3O4 and a molecular weight of 510.46 g/mol. Its IUPAC name is 1-[(4aS,8aR)-4-(1-hydroxycyclopentanecarbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(4aS,8aR)-4-(1-hydroxycyclopentanecarbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
• PubChem CID: 167662944
• Molecular Formula: C25H33Cl2N3O4
• Molecular Weight: 510.46 g/mol
• Exact Mass: 509.18
• IUPAC Name: 1-[(4aS,8aR)-4-(1-hydroxycyclopentanecarbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
• SMILES: O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(C(=O)C2(O)CCCC2)[C@@H]2COCC(N3CCCC3)[C@H]21
• InChI: InChI=1S/C25H33Cl2N3O4/c26-18-6-5-17(13-19(18)27)14-22(31)30-12-11-29(24(32)25(33)7-1-2-8-25)21-16-34-15-20(23(21)30)28-9-3-4-10-28/h5-6,13,20-21,23,33H,1-4,7-12,14-16H2/t20?,21-,23-/m1/s1
• InChIKey: SFBZRHMGHVPPRX-CQQDSARBSA-N
• XLogP: 2.74
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.46
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-4-(1-hydroxycyclopentanecarbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone?

The IUPAC name of 1-[(4aS,8aR)-4-(1-hydroxycyclopentanecarbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone (CID 167662944) is 1-[(4aS,8aR)-4-(1-hydroxycyclopentanecarbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone.

What is the SMILES notation for 1-[(4aS,8aR)-4-(1-hydroxycyclopentanecarbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone?

The canonical SMILES for 1-[(4aS,8aR)-4-(1-hydroxycyclopentanecarbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone is O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(C(=O)C2(O)CCCC2)[C@@H]2COCC(N3CCCC3)[C@H]21.

What is the InChIKey of 1-[(4aS,8aR)-4-(1-hydroxycyclopentanecarbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone?

The InChIKey is SFBZRHMGHVPPRX-CQQDSARBSA-N. The full InChI is InChI=1S/C25H33Cl2N3O4/c26-18-6-5-17(13-19(18)27)14-22(31)30-12-11-29(24(32)25(33)7-1-2-8-25)21-16-34-15-20(23(21)30)28-9-3-4-10-28/h5-6,13,20-21,23,33H,1-4,7-12,14-16H2/t20?,21-,23-/m1/s1.

What are the key properties of 1-[(4aS,8aR)-4-(1-hydroxycyclopentanecarbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone?

1-[(4aS,8aR)-4-(1-hydroxycyclopentanecarbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone has a molecular weight of 510.46 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4aS,8aR)-4-(1-hydroxycyclopentanecarbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 167662944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).