3-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

C29H41N9O2 — CID 146484926

About 3-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

3-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 146484926) has the molecular formula C29H41N9O2 and a molecular weight of 547.71 g/mol. Its IUPAC name is 3-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 146484926
• Molecular Formula: C29H41N9O2
• Molecular Weight: 547.71 g/mol
• Exact Mass: 547.34
• IUPAC Name: 3-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
• SMILES: CN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(N5CCC6(CCNCC6)CC5)cc4)n3)C2)C1=O
• InChI: InChI=1S/C29H41N9O2/c1-35-17-18-38(28(35)40)23-3-2-14-37(20-23)24-19-32-25(26(30)39)27(34-24)33-21-4-6-22(7-5-21)36-15-10-29(11-16-36)8-12-31-13-9-29/h4-7,19,23,31H,2-3,8-18,20H2,1H3,(H2,30,39)(H,33,34)/t23-/m1/s1
• InChIKey: MMYCFUNJZSDRKW-HSZRJFAPSA-N
• XLogP: 2.63
• TPSA: 122.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.71
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (CID 146484926) is 3-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is CN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(N5CCC6(CCNCC6)CC5)cc4)n3)C2)C1=O.

What is the InChIKey of 3-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The InChIKey is MMYCFUNJZSDRKW-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H41N9O2/c1-35-17-18-38(28(35)40)23-3-2-14-37(20-23)24-19-32-25(26(30)39)27(34-24)33-21-4-6-22(7-5-21)36-15-10-29(11-16-36)8-12-31-13-9-29/h4-7,19,23,31H,2-3,8-18,20H2,1H3,(H2,30,39)(H,33,34)/t23-/m1/s1.

What are the key properties of 3-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

3-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 547.71 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 146484926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).