cyclopentyl (1aS,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

C27H41N2O5+ — CID 163133304

About cyclopentyl (1aS,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

cyclopentyl (1aS,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 163133304) has the molecular formula C27H41N2O5+ and a molecular weight of 473.63 g/mol. Its IUPAC name is cyclopentyl (1aS,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

• Compound Name: cyclopentyl (1aS,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
• PubChem CID: 163133304
• Molecular Formula: C27H41N2O5+
• Molecular Weight: 473.63 g/mol
• Exact Mass: 473.30
• IUPAC Name: cyclopentyl (1aS,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
• SMILES: CC(=CC[C@@]12O[C@]1(C(=O)OC1CCCC1)C(=O)C1CCCCC1C2=O)CCC1CC[NH2+]C(N)C1
• InChI: InChI=1S/C27H40N2O5/c1-17(10-11-18-13-15-29-22(28)16-18)12-14-26-23(30)20-8-4-5-9-21(20)24(31)27(26,34-26)25(32)33-19-6-2-3-7-19/h12,18-22,29H,2-11,13-16,28H2,1H3/p+1/t18?,20?,21?,22?,26-,27-/m0/s1
• InChIKey: GBWYANWZYLHNNO-XHTHRNGZSA-O
• XLogP: 2.31
• TPSA: 115.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.63
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (1aS,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

The IUPAC name of cyclopentyl (1aS,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (CID 163133304) is cyclopentyl (1aS,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.

What is the SMILES notation for cyclopentyl (1aS,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

The canonical SMILES for cyclopentyl (1aS,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is CC(=CC[C@@]12O[C@]1(C(=O)OC1CCCC1)C(=O)C1CCCCC1C2=O)CCC1CC[NH2+]C(N)C1.

What is the InChIKey of cyclopentyl (1aS,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

The InChIKey is GBWYANWZYLHNNO-XHTHRNGZSA-O. The full InChI is InChI=1S/C27H40N2O5/c1-17(10-11-18-13-15-29-22(28)16-18)12-14-26-23(30)20-8-4-5-9-21(20)24(31)27(26,34-26)25(32)33-19-6-2-3-7-19/h12,18-22,29H,2-11,13-16,28H2,1H3/p+1/t18?,20?,21?,22?,26-,27-/m0/s1.

What are the key properties of cyclopentyl (1aS,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

cyclopentyl (1aS,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 473.63 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (1aS,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 163133304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).