1,1-dimethyl-3-[2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]urea

C20H29N5O3 — CID 70764104

About 1,1-dimethyl-3-[2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]urea

1,1-dimethyl-3-[2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]urea (PubChem CID 70764104) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1,1-dimethyl-3-[2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]urea
• PubChem CID: 70764104
• Molecular Formula: C20H29N5O3
• Molecular Weight: 387.48 g/mol
• Exact Mass: 387.23
• IUPAC Name: 1,1-dimethyl-3-[2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]urea
• SMILES: CN(C)C(=O)NCC(=O)N1CCCC2(CCC(=O)N(Cc3ccncc3)C2)C1
• InChI: InChI=1S/C20H29N5O3/c1-23(2)19(28)22-12-18(27)24-11-3-7-20(14-24)8-4-17(26)25(15-20)13-16-5-9-21-10-6-16/h5-6,9-10H,3-4,7-8,11-15H2,1-2H3,(H,22,28)
• InChIKey: DSTOPDIDNKDSNQ-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.48
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]urea?

The IUPAC name of 1,1-dimethyl-3-[2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]urea (CID 70764104) is 1,1-dimethyl-3-[2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]urea.

What is the SMILES notation for 1,1-dimethyl-3-[2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]urea?

The canonical SMILES for 1,1-dimethyl-3-[2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]urea is CN(C)C(=O)NCC(=O)N1CCCC2(CCC(=O)N(Cc3ccncc3)C2)C1.

What is the InChIKey of 1,1-dimethyl-3-[2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]urea?

The InChIKey is DSTOPDIDNKDSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-23(2)19(28)22-12-18(27)24-11-3-7-20(14-24)8-4-17(26)25(15-20)13-16-5-9-21-10-6-16/h5-6,9-10H,3-4,7-8,11-15H2,1-2H3,(H,22,28).

What are the key properties of 1,1-dimethyl-3-[2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]urea?

1,1-dimethyl-3-[2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]urea has a molecular weight of 387.48 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-dimethyl-3-[2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]urea is sourced from PubChem (CID 70764104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).