(4R,6S)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-6-ethyl-12-[2-(methoxymethoxy)phenyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene

C27H31N5O5 — CID 176880365

About (4R,6S)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-6-ethyl-12-[2-(methoxymethoxy)phenyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene

(4R,6S)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-6-ethyl-12-[2-(methoxymethoxy)phenyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene (PubChem CID 176880365) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is (4R,6S)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-6-ethyl-12-[2-(methoxymethoxy)phenyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene.

Molecular Properties

• Compound Name: (4R,6S)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-6-ethyl-12-[2-(methoxymethoxy)phenyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
• PubChem CID: 176880365
• Molecular Formula: C27H31N5O5
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.23
• IUPAC Name: (4R,6S)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-6-ethyl-12-[2-(methoxymethoxy)phenyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
• SMILES: CC[C@]12CNc3nnc(-c4ccccc4OCOC)cc3N1C[C@H](Oc1ccc(C3OCCO3)cn1)C2
• InChI: InChI=1S/C27H31N5O5/c1-3-27-13-19(37-24-9-8-18(14-28-24)26-34-10-11-35-26)15-32(27)22-12-21(30-31-25(22)29-16-27)20-6-4-5-7-23(20)36-17-33-2/h4-9,12,14,19,26H,3,10-11,13,15-17H2,1-2H3,(H,29,31)/t19-,27+/m1/s1
• InChIKey: MESKBOKSCXQNAH-WINIVTDRSA-N
• XLogP: 3.80
• TPSA: 100.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-6-ethyl-12-[2-(methoxymethoxy)phenyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?

The IUPAC name of (4R,6S)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-6-ethyl-12-[2-(methoxymethoxy)phenyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene (CID 176880365) is (4R,6S)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-6-ethyl-12-[2-(methoxymethoxy)phenyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene.

What is the SMILES notation for (4R,6S)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-6-ethyl-12-[2-(methoxymethoxy)phenyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?

The canonical SMILES for (4R,6S)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-6-ethyl-12-[2-(methoxymethoxy)phenyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene is CC[C@]12CNc3nnc(-c4ccccc4OCOC)cc3N1C[C@H](Oc1ccc(C3OCCO3)cn1)C2.

What is the InChIKey of (4R,6S)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-6-ethyl-12-[2-(methoxymethoxy)phenyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?

The InChIKey is MESKBOKSCXQNAH-WINIVTDRSA-N. The full InChI is InChI=1S/C27H31N5O5/c1-3-27-13-19(37-24-9-8-18(14-28-24)26-34-10-11-35-26)15-32(27)22-12-21(30-31-25(22)29-16-27)20-6-4-5-7-23(20)36-17-33-2/h4-9,12,14,19,26H,3,10-11,13,15-17H2,1-2H3,(H,29,31)/t19-,27+/m1/s1.

What are the key properties of (4R,6S)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-6-ethyl-12-[2-(methoxymethoxy)phenyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?

(4R,6S)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-6-ethyl-12-[2-(methoxymethoxy)phenyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene has a molecular weight of 505.58 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-6-ethyl-12-[2-(methoxymethoxy)phenyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene is sourced from PubChem (CID 176880365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).