7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-N-[3-(triaminomethoxymethyl)oxetan-3-yl]-N-(triaminomethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C26H33N11O5S — CID 123904598

About 7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-N-[3-(triaminomethoxymethyl)oxetan-3-yl]-N-(triaminomethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide

7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-N-[3-(triaminomethoxymethyl)oxetan-3-yl]-N-(triaminomethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 123904598) has the molecular formula C26H33N11O5S and a molecular weight of 611.69 g/mol. Its IUPAC name is 7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-N-[3-(triaminomethoxymethyl)oxetan-3-yl]-N-(triaminomethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-N-[3-(triaminomethoxymethyl)oxetan-3-yl]-N-(triaminomethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• PubChem CID: 123904598
• Molecular Formula: C26H33N11O5S
• Molecular Weight: 611.69 g/mol
• Exact Mass: 611.24
• IUPAC Name: 7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-N-[3-(triaminomethoxymethyl)oxetan-3-yl]-N-(triaminomethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• SMILES: COc1cc2c(cc1-c1ccn(C)n1)-c1c(c(C(=O)N(C(N)(N)N)C3(COC(N)(N)N)COC3)nn1-c1ccsc1)CO2
• InChI: InChI=1S/C26H33N11O5S/c1-35-5-3-18(33-35)15-7-16-20(8-19(15)39-2)41-9-17-21(34-36(22(16)17)14-4-6-43-10-14)23(38)37(25(27,28)29)24(11-40-12-24)13-42-26(30,31)32/h3-8,10H,9,11-13,27-32H2,1-2H3
• InChIKey: UDVQTGQJTYKAQR-UHFFFAOYSA-N
• XLogP: -0.90
• TPSA: 248.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	611.69
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-N-[3-(triaminomethoxymethyl)oxetan-3-yl]-N-(triaminomethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The IUPAC name of 7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-N-[3-(triaminomethoxymethyl)oxetan-3-yl]-N-(triaminomethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 123904598) is 7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-N-[3-(triaminomethoxymethyl)oxetan-3-yl]-N-(triaminomethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

What is the SMILES notation for 7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-N-[3-(triaminomethoxymethyl)oxetan-3-yl]-N-(triaminomethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The canonical SMILES for 7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-N-[3-(triaminomethoxymethyl)oxetan-3-yl]-N-(triaminomethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc2c(cc1-c1ccn(C)n1)-c1c(c(C(=O)N(C(N)(N)N)C3(COC(N)(N)N)COC3)nn1-c1ccsc1)CO2.

What is the InChIKey of 7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-N-[3-(triaminomethoxymethyl)oxetan-3-yl]-N-(triaminomethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The InChIKey is UDVQTGQJTYKAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N11O5S/c1-35-5-3-18(33-35)15-7-16-20(8-19(15)39-2)41-9-17-21(34-36(22(16)17)14-4-6-43-10-14)23(38)37(25(27,28)29)24(11-40-12-24)13-42-26(30,31)32/h3-8,10H,9,11-13,27-32H2,1-2H3.

What are the key properties of 7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-N-[3-(triaminomethoxymethyl)oxetan-3-yl]-N-(triaminomethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-N-[3-(triaminomethoxymethyl)oxetan-3-yl]-N-(triaminomethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 611.69 g/mol, XLogP of -0.90, 9 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-N-[3-(triaminomethoxymethyl)oxetan-3-yl]-N-(triaminomethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 123904598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).