4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide

C29H35N9O — CID 162674860

About 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide

4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide (PubChem CID 162674860) has the molecular formula C29H35N9O and a molecular weight of 525.66 g/mol. Its IUPAC name is 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide.

Molecular Properties

• Compound Name: 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide
• PubChem CID: 162674860
• Molecular Formula: C29H35N9O
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.30
• IUPAC Name: 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide
• SMILES: [H]/N=C(\N)N1CC=C(c2ccc(-c3nnc(-c4ccc(C5=CCN(/C(N)=N/[H])CC5)cc4)n3CCOC)cc2)CC1
• InChI: InChI=1S/C29H35N9O/c1-39-19-18-38-26(24-6-2-20(3-7-24)22-10-14-36(15-11-22)28(30)31)34-35-27(38)25-8-4-21(5-9-25)23-12-16-37(17-13-23)29(32)33/h2-10,12H,11,13-19H2,1H3,(H3,30,31)(H3,32,33)
• InChIKey: ZVCHPEGRNFWYBX-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 146.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide?

The IUPAC name of 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide (CID 162674860) is 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide.

What is the SMILES notation for 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide?

The canonical SMILES for 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide is [H]/N=C(\N)N1CC=C(c2ccc(-c3nnc(-c4ccc(C5=CCN(/C(N)=N/[H])CC5)cc4)n3CCOC)cc2)CC1.

What is the InChIKey of 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide?

The InChIKey is ZVCHPEGRNFWYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O/c1-39-19-18-38-26(24-6-2-20(3-7-24)22-10-14-36(15-11-22)28(30)31)34-35-27(38)25-8-4-21(5-9-25)23-12-16-37(17-13-23)29(32)33/h2-10,12H,11,13-19H2,1H3,(H3,30,31)(H3,32,33).

What are the key properties of 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide?

4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide has a molecular weight of 525.66 g/mol, XLogP of 3.22, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide is sourced from PubChem (CID 162674860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).