3H-benzimidazol-5-yl-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone

C21H24N6O2 — CID 97398087

About 3H-benzimidazol-5-yl-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone

3H-benzimidazol-5-yl-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone (PubChem CID 97398087) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone.

Molecular Properties

• Compound Name: 3H-benzimidazol-5-yl-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone
• PubChem CID: 97398087
• Molecular Formula: C21H24N6O2
• Molecular Weight: 392.46 g/mol
• Exact Mass: 392.20
• IUPAC Name: 3H-benzimidazol-5-yl-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone
• SMILES: O=C(c1ccc2nc[nH]c2c1)N1CCC[C@@]2(COCCN(c3ncccn3)C2)C1
• InChI: InChI=1S/C21H24N6O2/c28-19(16-3-4-17-18(11-16)25-15-24-17)26-8-1-5-21(12-26)13-27(9-10-29-14-21)20-22-6-2-7-23-20/h2-4,6-7,11,15H,1,5,8-10,12-14H2,(H,24,25)/t21-/m1/s1
• InChIKey: DKILTSDQKSOLQT-OAQYLSRUSA-N
• XLogP: 2.11
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.46
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone?

The IUPAC name of 3H-benzimidazol-5-yl-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone (CID 97398087) is 3H-benzimidazol-5-yl-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone.

What is the SMILES notation for 3H-benzimidazol-5-yl-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone?

The canonical SMILES for 3H-benzimidazol-5-yl-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone is O=C(c1ccc2nc[nH]c2c1)N1CCC[C@@]2(COCCN(c3ncccn3)C2)C1.

What is the InChIKey of 3H-benzimidazol-5-yl-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone?

The InChIKey is DKILTSDQKSOLQT-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H24N6O2/c28-19(16-3-4-17-18(11-16)25-15-24-17)26-8-1-5-21(12-26)13-27(9-10-29-14-21)20-22-6-2-7-23-20/h2-4,6-7,11,15H,1,5,8-10,12-14H2,(H,24,25)/t21-/m1/s1.

What are the key properties of 3H-benzimidazol-5-yl-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone?

3H-benzimidazol-5-yl-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone has a molecular weight of 392.46 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3H-benzimidazol-5-yl-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone is sourced from PubChem (CID 97398087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).