methyl (2S)-2-[[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]carbamoylamino]-2-pyridin-2-ylacetate

C17H18N6O5 — CID 118373968

About methyl (2S)-2-[[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]carbamoylamino]-2-pyridin-2-ylacetate

methyl (2S)-2-[[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]carbamoylamino]-2-pyridin-2-ylacetate (PubChem CID 118373968) has the molecular formula C17H18N6O5 and a molecular weight of 386.37 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]carbamoylamino]-2-pyridin-2-ylacetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]carbamoylamino]-2-pyridin-2-ylacetate
• PubChem CID: 118373968
• Molecular Formula: C17H18N6O5
• Molecular Weight: 386.37 g/mol
• Exact Mass: 386.13
• IUPAC Name: methyl (2S)-2-[[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]carbamoylamino]-2-pyridin-2-ylacetate
• SMILES: COC(=O)[C@@H](NC(=O)Nc1cc2[nH]nc(OC)c2c(CO)n1)c1ccccn1
• InChI: InChI=1S/C17H18N6O5/c1-27-15-13-10(22-23-15)7-12(19-11(13)8-24)20-17(26)21-14(16(25)28-2)9-5-3-4-6-18-9/h3-7,14,24H,8H2,1-2H3,(H,22,23)(H2,19,20,21,26)/t14-/m0/s1
• InChIKey: PGIOAGFEIOETAT-AWEZNQCLSA-N
• XLogP: 0.89
• TPSA: 151.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.37
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]carbamoylamino]-2-pyridin-2-ylacetate?

The IUPAC name of methyl (2S)-2-[[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]carbamoylamino]-2-pyridin-2-ylacetate (CID 118373968) is methyl (2S)-2-[[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]carbamoylamino]-2-pyridin-2-ylacetate.

What is the SMILES notation for methyl (2S)-2-[[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]carbamoylamino]-2-pyridin-2-ylacetate?

The canonical SMILES for methyl (2S)-2-[[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]carbamoylamino]-2-pyridin-2-ylacetate is COC(=O)[C@@H](NC(=O)Nc1cc2[nH]nc(OC)c2c(CO)n1)c1ccccn1.

What is the InChIKey of methyl (2S)-2-[[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]carbamoylamino]-2-pyridin-2-ylacetate?

The InChIKey is PGIOAGFEIOETAT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N6O5/c1-27-15-13-10(22-23-15)7-12(19-11(13)8-24)20-17(26)21-14(16(25)28-2)9-5-3-4-6-18-9/h3-7,14,24H,8H2,1-2H3,(H,22,23)(H2,19,20,21,26)/t14-/m0/s1.

What are the key properties of methyl (2S)-2-[[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]carbamoylamino]-2-pyridin-2-ylacetate?

methyl (2S)-2-[[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]carbamoylamino]-2-pyridin-2-ylacetate has a molecular weight of 386.37 g/mol, XLogP of 0.89, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]carbamoylamino]-2-pyridin-2-ylacetate is sourced from PubChem (CID 118373968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).