methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

C26H29N3O6 — CID 162809271

About methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 162809271) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

• Compound Name: methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
• PubChem CID: 162809271
• Molecular Formula: C26H29N3O6
• Molecular Weight: 479.53 g/mol
• Exact Mass: 479.21
• IUPAC Name: methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
• SMILES: CNCNc1cc(CC/C(C)=C(\CO)C[C@@]23O[C@]2(C(=O)OC)C(=O)c2ccccc2C3=O)ccn1
• InChI: InChI=1S/C26H29N3O6/c1-16(8-9-17-10-11-28-21(12-17)29-15-27-2)18(14-30)13-25-22(31)19-6-4-5-7-20(19)23(32)26(25,35-25)24(33)34-3/h4-7,10-12,27,30H,8-9,13-15H2,1-3H3,(H,28,29)/b18-16-/t25-,26-/m0/s1
• InChIKey: HXVICMRFRYCESY-GMFMHPDQSA-N
• XLogP: 2.06
• TPSA: 130.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.53
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The IUPAC name of methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (CID 162809271) is methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

What is the SMILES notation for methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The canonical SMILES for methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is CNCNc1cc(CC/C(C)=C(\CO)C[C@@]23O[C@]2(C(=O)OC)C(=O)c2ccccc2C3=O)ccn1.

What is the InChIKey of methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The InChIKey is HXVICMRFRYCESY-GMFMHPDQSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-16(8-9-17-10-11-28-21(12-17)29-15-27-2)18(14-30)13-25-22(31)19-6-4-5-7-20(19)23(32)26(25,35-25)24(33)34-3/h4-7,10-12,27,30H,8-9,13-15H2,1-3H3,(H,28,29)/b18-16-/t25-,26-/m0/s1.

What are the key properties of methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 479.53 g/mol, XLogP of 2.06, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 162809271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).