tert-butyl 9-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

C26H33N5O2 — CID 172834135

About tert-butyl 9-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 172834135) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is tert-butyl 9-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• PubChem CID: 172834135
• Molecular Formula: C26H33N5O2
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.26
• IUPAC Name: tert-butyl 9-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)CCN(c1cccc(-c3nc4ccccc4[nH]3)n1)CC2
• InChI: InChI=1S/C26H33N5O2/c1-25(2,3)33-24(32)31-17-13-26(14-18-31)11-15-30(16-12-26)22-10-6-9-21(27-22)23-28-19-7-4-5-8-20(19)29-23/h4-10H,11-18H2,1-3H3,(H,28,29)
• InChIKey: VXPROWGEJICAAF-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The IUPAC name of tert-butyl 9-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 172834135) is tert-butyl 9-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

What is the SMILES notation for tert-butyl 9-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The canonical SMILES for tert-butyl 9-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CCN(c1cccc(-c3nc4ccccc4[nH]3)n1)CC2.

What is the InChIKey of tert-butyl 9-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The InChIKey is VXPROWGEJICAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-25(2,3)33-24(32)31-17-13-26(14-18-31)11-15-30(16-12-26)22-10-6-9-21(27-22)23-28-19-7-4-5-8-20(19)29-23/h4-10H,11-18H2,1-3H3,(H,28,29).

What are the key properties of tert-butyl 9-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

tert-butyl 9-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 172834135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).