(1R,9S)-4-(2-amino-5-methoxy-6-methyl-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H30N4O2 — CID 175643049

About (1R,9S)-4-(2-amino-5-methoxy-6-methyl-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-4-(2-amino-5-methoxy-6-methyl-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175643049) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is (1R,9S)-4-(2-amino-5-methoxy-6-methyl-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-4-(2-amino-5-methoxy-6-methyl-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 175643049
• Molecular Formula: C22H30N4O2
• Molecular Weight: 382.51 g/mol
• Exact Mass: 382.24
• IUPAC Name: (1R,9S)-4-(2-amino-5-methoxy-6-methyl-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: COc1cc(-c2cc3n(c(=O)c2)C[C@H]2C[C@@H]3CN(CC(C)C)C2)c(N)nc1C
• InChI: InChI=1S/C22H30N4O2/c1-13(2)9-25-10-15-5-17(12-25)19-6-16(7-21(27)26(19)11-15)18-8-20(28-4)14(3)24-22(18)23/h6-8,13,15,17H,5,9-12H2,1-4H3,(H2,23,24)/t15-,17+/m0/s1
• InChIKey: MFVXRUGUZPNTKW-DOTOQJQBSA-N
• XLogP: 2.88
• TPSA: 73.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.51
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-(2-amino-5-methoxy-6-methyl-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-4-(2-amino-5-methoxy-6-methyl-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175643049) is (1R,9S)-4-(2-amino-5-methoxy-6-methyl-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-4-(2-amino-5-methoxy-6-methyl-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-4-(2-amino-5-methoxy-6-methyl-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1cc(-c2cc3n(c(=O)c2)C[C@H]2C[C@@H]3CN(CC(C)C)C2)c(N)nc1C.

What is the InChIKey of (1R,9S)-4-(2-amino-5-methoxy-6-methyl-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is MFVXRUGUZPNTKW-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-13(2)9-25-10-15-5-17(12-25)19-6-16(7-21(27)26(19)11-15)18-8-20(28-4)14(3)24-22(18)23/h6-8,13,15,17H,5,9-12H2,1-4H3,(H2,23,24)/t15-,17+/m0/s1.

What are the key properties of (1R,9S)-4-(2-amino-5-methoxy-6-methyl-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-4-(2-amino-5-methoxy-6-methyl-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 382.51 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-4-(2-amino-5-methoxy-6-methyl-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175643049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).