methyl 3-[4-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-formyloxyamino]pyrazol-1-yl]acetyl]piperazin-1-yl]propanoate

C32H38ClN9O6 — CID 130315652

About methyl 3-[4-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-formyloxyamino]pyrazol-1-yl]acetyl]piperazin-1-yl]propanoate

methyl 3-[4-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-formyloxyamino]pyrazol-1-yl]acetyl]piperazin-1-yl]propanoate (PubChem CID 130315652) has the molecular formula C32H38ClN9O6 and a molecular weight of 680.17 g/mol. Its IUPAC name is methyl 3-[4-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-formyloxyamino]pyrazol-1-yl]acetyl]piperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-formyloxyamino]pyrazol-1-yl]acetyl]piperazin-1-yl]propanoate
• PubChem CID: 130315652
• Molecular Formula: C32H38ClN9O6
• Molecular Weight: 680.17 g/mol
• Exact Mass: 679.26
• IUPAC Name: methyl 3-[4-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-formyloxyamino]pyrazol-1-yl]acetyl]piperazin-1-yl]propanoate
• SMILES: COC(=O)CCN1CCN(C(=O)Cn2cc(N(OC=O)c3nc4c(N5CCC(CO)(c6ccc(Cl)cc6)CC5)cccn4n3)cn2)CC1
• InChI: InChI=1S/C32H38ClN9O6/c1-47-29(46)8-12-37-15-17-39(18-16-37)28(45)21-40-20-26(19-34-40)42(48-23-44)31-35-30-27(3-2-11-41(30)36-31)38-13-9-32(22-43,10-14-38)24-4-6-25(33)7-5-24/h2-7,11,19-20,23,43H,8-10,12-18,21-22H2,1H3
• InChIKey: RCNUQTHIMFQACO-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 150.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.17
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-formyloxyamino]pyrazol-1-yl]acetyl]piperazin-1-yl]propanoate?

The IUPAC name of methyl 3-[4-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-formyloxyamino]pyrazol-1-yl]acetyl]piperazin-1-yl]propanoate (CID 130315652) is methyl 3-[4-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-formyloxyamino]pyrazol-1-yl]acetyl]piperazin-1-yl]propanoate.

What is the SMILES notation for methyl 3-[4-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-formyloxyamino]pyrazol-1-yl]acetyl]piperazin-1-yl]propanoate?

The canonical SMILES for methyl 3-[4-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-formyloxyamino]pyrazol-1-yl]acetyl]piperazin-1-yl]propanoate is COC(=O)CCN1CCN(C(=O)Cn2cc(N(OC=O)c3nc4c(N5CCC(CO)(c6ccc(Cl)cc6)CC5)cccn4n3)cn2)CC1.

What is the InChIKey of methyl 3-[4-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-formyloxyamino]pyrazol-1-yl]acetyl]piperazin-1-yl]propanoate?

The InChIKey is RCNUQTHIMFQACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN9O6/c1-47-29(46)8-12-37-15-17-39(18-16-37)28(45)21-40-20-26(19-34-40)42(48-23-44)31-35-30-27(3-2-11-41(30)36-31)38-13-9-32(22-43,10-14-38)24-4-6-25(33)7-5-24/h2-7,11,19-20,23,43H,8-10,12-18,21-22H2,1H3.

What are the key properties of methyl 3-[4-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-formyloxyamino]pyrazol-1-yl]acetyl]piperazin-1-yl]propanoate?

methyl 3-[4-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-formyloxyamino]pyrazol-1-yl]acetyl]piperazin-1-yl]propanoate has a molecular weight of 680.17 g/mol, XLogP of 2.04, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-formyloxyamino]pyrazol-1-yl]acetyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 130315652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).