3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea

C27H34N8O3 — CID 174180143

About 3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea

3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea (PubChem CID 174180143) has the molecular formula C27H34N8O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is 3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea
• PubChem CID: 174180143
• Molecular Formula: C27H34N8O3
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.28
• IUPAC Name: 3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea
• SMILES: Cc1nc(N(C)C(=O)Nc2cc(N3CCC4(CCOC4)C3)c(C#N)cn2)ccc1CN1CCN(C)CC1=O
• InChI: InChI=1S/C27H34N8O3/c1-19-20(15-34-10-9-32(2)16-25(34)36)4-5-24(30-19)33(3)26(37)31-23-12-22(21(13-28)14-29-23)35-8-6-27(17-35)7-11-38-18-27/h4-5,12,14H,6-11,15-18H2,1-3H3,(H,29,31,37)
• InChIKey: MGKCZRHWEUOFEK-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 117.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea?

The IUPAC name of 3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea (CID 174180143) is 3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea.

What is the SMILES notation for 3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea?

The canonical SMILES for 3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea is Cc1nc(N(C)C(=O)Nc2cc(N3CCC4(CCOC4)C3)c(C#N)cn2)ccc1CN1CCN(C)CC1=O.

What is the InChIKey of 3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea?

The InChIKey is MGKCZRHWEUOFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O3/c1-19-20(15-34-10-9-32(2)16-25(34)36)4-5-24(30-19)33(3)26(37)31-23-12-22(21(13-28)14-29-23)35-8-6-27(17-35)7-11-38-18-27/h4-5,12,14H,6-11,15-18H2,1-3H3,(H,29,31,37).

What are the key properties of 3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea?

3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea has a molecular weight of 518.62 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea is sourced from PubChem (CID 174180143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).