N-[(E)-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide

C35H37N11O2 — CID 99693500

About N-[(E)-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide

N-[(E)-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide (PubChem CID 99693500) has the molecular formula C35H37N11O2 and a molecular weight of 643.76 g/mol. Its IUPAC name is N-[(E)-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide
• PubChem CID: 99693500
• Molecular Formula: C35H37N11O2
• Molecular Weight: 643.76 g/mol
• Exact Mass: 643.31
• IUPAC Name: N-[(E)-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide
• SMILES: Nc1nonc1-n1nnc(C(=O)N/N=C/c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)c1CN1CCCc2ccccc21
• InChI: InChI=1S/C35H37N11O2/c36-32-33(42-48-41-32)46-29(21-44-12-6-8-25-7-4-5-11-28(25)44)30(38-43-46)34(47)39-37-19-26-20-45(27-9-2-1-3-10-27)40-31(26)35-16-22-13-23(17-35)15-24(14-22)18-35/h1-5,7,9-11,19-20,22-24H,6,8,12-18,21H2,(H2,36,41)(H,39,47)/b37-19+
• InChIKey: IRLWYSORDHKFII-SAEPALGJSA-N
• XLogP: 4.60
• TPSA: 158.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.76
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide?

The IUPAC name of N-[(E)-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide (CID 99693500) is N-[(E)-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide.

What is the SMILES notation for N-[(E)-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide?

The canonical SMILES for N-[(E)-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)N/N=C/c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)c1CN1CCCc2ccccc21.

What is the InChIKey of N-[(E)-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide?

The InChIKey is IRLWYSORDHKFII-SAEPALGJSA-N. The full InChI is InChI=1S/C35H37N11O2/c36-32-33(42-48-41-32)46-29(21-44-12-6-8-25-7-4-5-11-28(25)44)30(38-43-46)34(47)39-37-19-26-20-45(27-9-2-1-3-10-27)40-31(26)35-16-22-13-23(17-35)15-24(14-22)18-35/h1-5,7,9-11,19-20,22-24H,6,8,12-18,21H2,(H2,36,41)(H,39,47)/b37-19+.

What are the key properties of N-[(E)-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide?

N-[(E)-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide has a molecular weight of 643.76 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 99693500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).