(1S,4R,8R)-9-[2-(methylamino)pyridine-3-carbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C₁₈H₂₄N₄O₃ — CID 154824054

About (1S,4R,8R)-9-[2-(methylamino)pyridine-3-carbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-9-[2-(methylamino)pyridine-3-carbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154824054) has the molecular formula C₁₈H₂₄N₄O₃ and a molecular weight of 344.42 g/mol. Its IUPAC name is (1S,4R,8R)-9-[2-(methylamino)pyridine-3-carbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

• Compound Name: (1S,4R,8R)-9-[2-(methylamino)pyridine-3-carbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
• PubChem CID: 154824054
• Molecular Formula: C₁₈H₂₄N₄O₃
• Molecular Weight: 344.42 g/mol
• Exact Mass: 344.18
• IUPAC Name: (1S,4R,8R)-9-[2-(methylamino)pyridine-3-carbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
• SMILES: CNc1ncccc1C(=O)N1CC[C@@]23OC[C@@H](C(C)C)N2C(=O)C[C@@H]13
• InChI: InChI=1S/C18H24N4O3/c1-11(2)13-10-25-18-6-8-21(14(18)9-15(23)22(13)18)17(24)12-5-4-7-20-16(12)19-3/h4-5,7,11,13-14H,6,8-10H2,1-3H3,(H,19,20)/t13-,14+,18-/m0/s1
• InChIKey: XZZJDFGKMXDCPY-IYOUNJFTSA-N
• XLogP: 1.32
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.42
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-9-[2-(methylamino)pyridine-3-carbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?

The IUPAC name of (1S,4R,8R)-9-[2-(methylamino)pyridine-3-carbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154824054) is (1S,4R,8R)-9-[2-(methylamino)pyridine-3-carbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

What is the SMILES notation for (1S,4R,8R)-9-[2-(methylamino)pyridine-3-carbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?

The canonical SMILES for (1S,4R,8R)-9-[2-(methylamino)pyridine-3-carbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is CNc1ncccc1C(=O)N1CC[C@@]23OC[C@@H](C(C)C)N2C(=O)C[C@@H]13.

What is the InChIKey of (1S,4R,8R)-9-[2-(methylamino)pyridine-3-carbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?

The InChIKey is XZZJDFGKMXDCPY-IYOUNJFTSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-11(2)13-10-25-18-6-8-21(14(18)9-15(23)22(13)18)17(24)12-5-4-7-20-16(12)19-3/h4-5,7,11,13-14H,6,8-10H2,1-3H3,(H,19,20)/t13-,14+,18-/m0/s1.

What are the key properties of (1S,4R,8R)-9-[2-(methylamino)pyridine-3-carbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?

(1S,4R,8R)-9-[2-(methylamino)pyridine-3-carbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 344.42 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,8R)-9-[2-(methylamino)pyridine-3-carbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154824054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154824054 — identifiers, structure, computed properties (public domain)

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