1-[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-phenylpyrazol-3-yl]-3-ethylurea

C28H38N6O4 — CID 59373401

About 1-[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-phenylpyrazol-3-yl]-3-ethylurea

1-[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-phenylpyrazol-3-yl]-3-ethylurea (PubChem CID 59373401) has the molecular formula C28H38N6O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is 1-[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-phenylpyrazol-3-yl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-phenylpyrazol-3-yl]-3-ethylurea
• PubChem CID: 59373401
• Molecular Formula: C28H38N6O4
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.30
• IUPAC Name: 1-[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-phenylpyrazol-3-yl]-3-ethylurea
• SMILES: CCNC(=O)Nc1nn(-c2ccccc2)cc1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1
• InChI: InChI=1S/C28H38N6O4/c1-4-29-26(37)30-23-22(17-34(31-23)21-9-6-5-7-10-21)24(35)32-15-11-20(12-16-32)33-14-8-13-28(19-33)18-27(2,3)38-25(28)36/h5-7,9-10,17,20H,4,8,11-16,18-19H2,1-3H3,(H2,29,30,31,37)
• InChIKey: KADBSXUTXNOAMS-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-phenylpyrazol-3-yl]-3-ethylurea?

The IUPAC name of 1-[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-phenylpyrazol-3-yl]-3-ethylurea (CID 59373401) is 1-[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-phenylpyrazol-3-yl]-3-ethylurea.

What is the SMILES notation for 1-[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-phenylpyrazol-3-yl]-3-ethylurea?

The canonical SMILES for 1-[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-phenylpyrazol-3-yl]-3-ethylurea is CCNC(=O)Nc1nn(-c2ccccc2)cc1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1.

What is the InChIKey of 1-[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-phenylpyrazol-3-yl]-3-ethylurea?

The InChIKey is KADBSXUTXNOAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O4/c1-4-29-26(37)30-23-22(17-34(31-23)21-9-6-5-7-10-21)24(35)32-15-11-20(12-16-32)33-14-8-13-28(19-33)18-27(2,3)38-25(28)36/h5-7,9-10,17,20H,4,8,11-16,18-19H2,1-3H3,(H2,29,30,31,37).

What are the key properties of 1-[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-phenylpyrazol-3-yl]-3-ethylurea?

1-[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-phenylpyrazol-3-yl]-3-ethylurea has a molecular weight of 522.65 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-phenylpyrazol-3-yl]-3-ethylurea is sourced from PubChem (CID 59373401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).