formic acid;[3-(hydroxymethyl)azetidin-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone

C21H35N5O7 — CID 155938270

About formic acid;[3-(hydroxymethyl)azetidin-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone

formic acid;[3-(hydroxymethyl)azetidin-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone (PubChem CID 155938270) has the molecular formula C21H35N5O7 and a molecular weight of 469.54 g/mol. Its IUPAC name is formic acid;[3-(hydroxymethyl)azetidin-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone.

Molecular Properties

• Compound Name: formic acid;[3-(hydroxymethyl)azetidin-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone
• PubChem CID: 155938270
• Molecular Formula: C21H35N5O7
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.25
• IUPAC Name: formic acid;[3-(hydroxymethyl)azetidin-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone
• SMILES: Cn1cc([C@H]2[C@H](CN3CCCCC3)OCCN2C(=O)C2(CO)CNC2)cn1.O=CO.O=CO
• InChI: InChI=1S/C19H31N5O3.2CH2O2/c1-22-10-15(9-21-22)17-16(11-23-5-3-2-4-6-23)27-8-7-24(17)18(26)19(14-25)12-20-13-19;2*2-1-3/h9-10,16-17,20,25H,2-8,11-14H2,1H3;2*1H,(H,2,3)/t16-,17-;;/m0../s1
• InChIKey: HXGYOUXRPCDQNI-SZKOKKDDSA-N
• XLogP: -0.84
• TPSA: 157.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;[3-(hydroxymethyl)azetidin-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone?

The IUPAC name of formic acid;[3-(hydroxymethyl)azetidin-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone (CID 155938270) is formic acid;[3-(hydroxymethyl)azetidin-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone.

What is the SMILES notation for formic acid;[3-(hydroxymethyl)azetidin-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone?

The canonical SMILES for formic acid;[3-(hydroxymethyl)azetidin-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone is Cn1cc([C@H]2[C@H](CN3CCCCC3)OCCN2C(=O)C2(CO)CNC2)cn1.O=CO.O=CO.

What is the InChIKey of formic acid;[3-(hydroxymethyl)azetidin-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone?

The InChIKey is HXGYOUXRPCDQNI-SZKOKKDDSA-N. The full InChI is InChI=1S/C19H31N5O3.2CH2O2/c1-22-10-15(9-21-22)17-16(11-23-5-3-2-4-6-23)27-8-7-24(17)18(26)19(14-25)12-20-13-19;2*2-1-3/h9-10,16-17,20,25H,2-8,11-14H2,1H3;2*1H,(H,2,3)/t16-,17-;;/m0../s1.

What are the key properties of formic acid;[3-(hydroxymethyl)azetidin-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone?

formic acid;[3-(hydroxymethyl)azetidin-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone has a molecular weight of 469.54 g/mol, XLogP of -0.84, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;[3-(hydroxymethyl)azetidin-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone is sourced from PubChem (CID 155938270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).