1-(cyclopropylmethyl)-4-(6-methyl-3-pyridinyl)-9-(oxan-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one;formic acid

C24H36N4O4 — CID 171694571

About 1-(cyclopropylmethyl)-4-(6-methyl-3-pyridinyl)-9-(oxan-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one;formic acid

1-(cyclopropylmethyl)-4-(6-methyl-3-pyridinyl)-9-(oxan-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one;formic acid (PubChem CID 171694571) has the molecular formula C24H36N4O4 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-(6-methyl-3-pyridinyl)-9-(oxan-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one;formic acid.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-4-(6-methyl-3-pyridinyl)-9-(oxan-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one;formic acid
• PubChem CID: 171694571
• Molecular Formula: C24H36N4O4
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.27
• IUPAC Name: 1-(cyclopropylmethyl)-4-(6-methyl-3-pyridinyl)-9-(oxan-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one;formic acid
• SMILES: Cc1ccc(N2CCN(CC3CC3)C3(CCN(C4CCOCC4)CC3)C2=O)cn1.O=CO
• InChI: InChI=1S/C23H34N4O2.CH2O2/c1-18-2-5-21(16-24-18)27-13-12-26(17-19-3-4-19)23(22(27)28)8-10-25(11-9-23)20-6-14-29-15-7-20;2-1-3/h2,5,16,19-20H,3-4,6-15,17H2,1H3;1H,(H,2,3)
• InChIKey: GBFUGVHGJJHOKD-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-(6-methyl-3-pyridinyl)-9-(oxan-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one;formic acid?

The IUPAC name of 1-(cyclopropylmethyl)-4-(6-methyl-3-pyridinyl)-9-(oxan-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one;formic acid (CID 171694571) is 1-(cyclopropylmethyl)-4-(6-methyl-3-pyridinyl)-9-(oxan-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one;formic acid.

What is the SMILES notation for 1-(cyclopropylmethyl)-4-(6-methyl-3-pyridinyl)-9-(oxan-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one;formic acid?

The canonical SMILES for 1-(cyclopropylmethyl)-4-(6-methyl-3-pyridinyl)-9-(oxan-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one;formic acid is Cc1ccc(N2CCN(CC3CC3)C3(CCN(C4CCOCC4)CC3)C2=O)cn1.O=CO.

What is the InChIKey of 1-(cyclopropylmethyl)-4-(6-methyl-3-pyridinyl)-9-(oxan-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one;formic acid?

The InChIKey is GBFUGVHGJJHOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2.CH2O2/c1-18-2-5-21(16-24-18)27-13-12-26(17-19-3-4-19)23(22(27)28)8-10-25(11-9-23)20-6-14-29-15-7-20;2-1-3/h2,5,16,19-20H,3-4,6-15,17H2,1H3;1H,(H,2,3).

What are the key properties of 1-(cyclopropylmethyl)-4-(6-methyl-3-pyridinyl)-9-(oxan-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one;formic acid?

1-(cyclopropylmethyl)-4-(6-methyl-3-pyridinyl)-9-(oxan-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one;formic acid has a molecular weight of 444.58 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-4-(6-methyl-3-pyridinyl)-9-(oxan-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one;formic acid is sourced from PubChem (CID 171694571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).