2,2-dihydroxy-2-[methoxymethyl(propyl)amino]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C21H29N5O4 — CID 143851756

About 2,2-dihydroxy-2-[methoxymethyl(propyl)amino]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

2,2-dihydroxy-2-[methoxymethyl(propyl)amino]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 143851756) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2,2-dihydroxy-2-[methoxymethyl(propyl)amino]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2,2-dihydroxy-2-[methoxymethyl(propyl)amino]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
• PubChem CID: 143851756
• Molecular Formula: C21H29N5O4
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.22
• IUPAC Name: 2,2-dihydroxy-2-[methoxymethyl(propyl)amino]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
• SMILES: CCCN(COC)C(O)(O)C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1
• InChI: InChI=1S/C21H29N5O4/c1-4-11-26(15-30-3)21(28,29)20(27)25-12-9-17(10-13-25)16-5-7-18(8-6-16)19-22-14-24(2)23-19/h5-9,14,28-29H,4,10-13,15H2,1-3H3
• InChIKey: CHJNYBGLQHJKQT-UHFFFAOYSA-N
• XLogP: 1.05
• TPSA: 103.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxy-2-[methoxymethyl(propyl)amino]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The IUPAC name of 2,2-dihydroxy-2-[methoxymethyl(propyl)amino]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 143851756) is 2,2-dihydroxy-2-[methoxymethyl(propyl)amino]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

What is the SMILES notation for 2,2-dihydroxy-2-[methoxymethyl(propyl)amino]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The canonical SMILES for 2,2-dihydroxy-2-[methoxymethyl(propyl)amino]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is CCCN(COC)C(O)(O)C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1.

What is the InChIKey of 2,2-dihydroxy-2-[methoxymethyl(propyl)amino]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The InChIKey is CHJNYBGLQHJKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-4-11-26(15-30-3)21(28,29)20(27)25-12-9-17(10-13-25)16-5-7-18(8-6-16)19-22-14-24(2)23-19/h5-9,14,28-29H,4,10-13,15H2,1-3H3.

What are the key properties of 2,2-dihydroxy-2-[methoxymethyl(propyl)amino]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

2,2-dihydroxy-2-[methoxymethyl(propyl)amino]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 415.49 g/mol, XLogP of 1.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dihydroxy-2-[methoxymethyl(propyl)amino]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 143851756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).