(3S)-4-[7-[hydroxy(naphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]-3-methylpiperazine-1-carboxylic acid

C28H33N7O4 — CID 170169519

About (3S)-4-[7-[hydroxy(naphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[7-[hydroxy(naphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 170169519) has the molecular formula C28H33N7O4 and a molecular weight of 531.62 g/mol. Its IUPAC name is (3S)-4-[7-[hydroxy(naphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-4-[7-[hydroxy(naphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]-3-methylpiperazine-1-carboxylic acid
• PubChem CID: 170169519
• Molecular Formula: C28H33N7O4
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.26
• IUPAC Name: (3S)-4-[7-[hydroxy(naphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]-3-methylpiperazine-1-carboxylic acid
• SMILES: C[C@H]1CN(C(=O)O)CCN1c1nc(OC[C@@H]2CCCN2C)nn2c(C(O)c3cccc4ccccc34)cnc12
• InChI: InChI=1S/C28H33N7O4/c1-18-16-33(28(37)38)13-14-34(18)26-25-29-15-23(24(36)22-11-5-8-19-7-3-4-10-21(19)22)35(25)31-27(30-26)39-17-20-9-6-12-32(20)2/h3-5,7-8,10-11,15,18,20,24,36H,6,9,12-14,16-17H2,1-2H3,(H,37,38)/t18-,20-,24?/m0/s1
• InChIKey: UUDSECOIPQMCPZ-BXTYEUQZSA-N
• XLogP: 3.02
• TPSA: 119.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[7-[hydroxy(naphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The IUPAC name of (3S)-4-[7-[hydroxy(naphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 170169519) is (3S)-4-[7-[hydroxy(naphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]-3-methylpiperazine-1-carboxylic acid.

What is the SMILES notation for (3S)-4-[7-[hydroxy(naphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The canonical SMILES for (3S)-4-[7-[hydroxy(naphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]-3-methylpiperazine-1-carboxylic acid is C[C@H]1CN(C(=O)O)CCN1c1nc(OC[C@@H]2CCCN2C)nn2c(C(O)c3cccc4ccccc34)cnc12.

What is the InChIKey of (3S)-4-[7-[hydroxy(naphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The InChIKey is UUDSECOIPQMCPZ-BXTYEUQZSA-N. The full InChI is InChI=1S/C28H33N7O4/c1-18-16-33(28(37)38)13-14-34(18)26-25-29-15-23(24(36)22-11-5-8-19-7-3-4-10-21(19)22)35(25)31-27(30-26)39-17-20-9-6-12-32(20)2/h3-5,7-8,10-11,15,18,20,24,36H,6,9,12-14,16-17H2,1-2H3,(H,37,38)/t18-,20-,24?/m0/s1.

What are the key properties of (3S)-4-[7-[hydroxy(naphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]-3-methylpiperazine-1-carboxylic acid?

(3S)-4-[7-[hydroxy(naphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 531.62 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[7-[hydroxy(naphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 170169519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).