tert-butyl (1S,6R,7R)-7-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate

C24H28ClN5O4 — CID 176676962

About tert-butyl (1S,6R,7R)-7-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate

tert-butyl (1S,6R,7R)-7-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate (PubChem CID 176676962) has the molecular formula C24H28ClN5O4 and a molecular weight of 485.97 g/mol. Its IUPAC name is tert-butyl (1S,6R,7R)-7-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,6R,7R)-7-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate
• PubChem CID: 176676962
• Molecular Formula: C24H28ClN5O4
• Molecular Weight: 485.97 g/mol
• Exact Mass: 485.18
• IUPAC Name: tert-butyl (1S,6R,7R)-7-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate
• SMILES: CNC(=O)c1cc(-c2cc([C@H]3OC[C@@H]4CC5(C(=O)OC(C)(C)C)CC[C@H]3N45)cc(Cl)n2)ncn1
• InChI: InChI=1S/C24H28ClN5O4/c1-23(2,3)34-22(32)24-6-5-18-20(33-11-14(10-24)30(18)24)13-7-16(29-19(25)8-13)15-9-17(21(31)26-4)28-12-27-15/h7-9,12,14,18,20H,5-6,10-11H2,1-4H3,(H,26,31)/t14-,18+,20+,24?/m0/s1
• InChIKey: FXINNXXODLIXOT-BEHZLCNOSA-N
• XLogP: 2.94
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.97
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6R,7R)-7-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate?

The IUPAC name of tert-butyl (1S,6R,7R)-7-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate (CID 176676962) is tert-butyl (1S,6R,7R)-7-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate.

What is the SMILES notation for tert-butyl (1S,6R,7R)-7-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate?

The canonical SMILES for tert-butyl (1S,6R,7R)-7-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate is CNC(=O)c1cc(-c2cc([C@H]3OC[C@@H]4CC5(C(=O)OC(C)(C)C)CC[C@H]3N45)cc(Cl)n2)ncn1.

What is the InChIKey of tert-butyl (1S,6R,7R)-7-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate?

The InChIKey is FXINNXXODLIXOT-BEHZLCNOSA-N. The full InChI is InChI=1S/C24H28ClN5O4/c1-23(2,3)34-22(32)24-6-5-18-20(33-11-14(10-24)30(18)24)13-7-16(29-19(25)8-13)15-9-17(21(31)26-4)28-12-27-15/h7-9,12,14,18,20H,5-6,10-11H2,1-4H3,(H,26,31)/t14-,18+,20+,24?/m0/s1.

What are the key properties of tert-butyl (1S,6R,7R)-7-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate?

tert-butyl (1S,6R,7R)-7-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate has a molecular weight of 485.97 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,6R,7R)-7-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate is sourced from PubChem (CID 176676962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).