N-[[3-[3-[[4-[3-[2-(hydroxymethyl)-2-methylpyrrolidine-1-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]methyl]-3-methylmorpholine-4-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]methyl]acetamide

C52H54N8O9S2 — CID 155263495

About N-[[3-[3-[[4-[3-[2-(hydroxymethyl)-2-methylpyrrolidine-1-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]methyl]-3-methylmorpholine-4-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]methyl]acetamide

N-[[3-[3-[[4-[3-[2-(hydroxymethyl)-2-methylpyrrolidine-1-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]methyl]-3-methylmorpholine-4-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]methyl]acetamide (PubChem CID 155263495) has the molecular formula C52H54N8O9S2 and a molecular weight of 999.18 g/mol. Its IUPAC name is N-[[3-[3-[[4-[3-[2-(hydroxymethyl)-2-methylpyrrolidine-1-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]methyl]-3-methylmorpholine-4-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-[3-[[4-[3-[2-(hydroxymethyl)-2-methylpyrrolidine-1-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]methyl]-3-methylmorpholine-4-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]methyl]acetamide
• PubChem CID: 155263495
• Molecular Formula: C52H54N8O9S2
• Molecular Weight: 999.18 g/mol
• Exact Mass: 998.35
• IUPAC Name: N-[[3-[3-[[4-[3-[2-(hydroxymethyl)-2-methylpyrrolidine-1-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]methyl]-3-methylmorpholine-4-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]methyl]acetamide
• SMILES: COc1cc2c(cc1CNC(C)=O)-c1c(c(C(=O)N3CCOCC3(C)Cc3cc(-c4cc5c(cc4OC)OCc4c(C(=O)N6CCCC6(C)CO)nn(-c6ccsc6)c4-5)cn3C)nn1-c1ccsc1)CO2
• InChI: InChI=1S/C52H54N8O9S2/c1-30(62)53-22-31-17-37-43(19-41(31)65-5)68-24-39-46(55-59(47(37)39)33-8-14-70-26-33)50(64)58-12-13-67-29-52(58,3)21-35-16-32(23-56(35)4)36-18-38-44(20-42(36)66-6)69-25-40-45(49(63)57-11-7-10-51(57,2)28-61)54-60(48(38)40)34-9-15-71-27-34/h8-9,14-20,23,26-27,61H,7,10-13,21-22,24-25,28-29H2,1-6H3,(H,53,62)
• InChIKey: KXBCHNYCIKYQQE-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 176.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.18
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[[4-[3-[2-(hydroxymethyl)-2-methylpyrrolidine-1-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]methyl]-3-methylmorpholine-4-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]methyl]acetamide?

The IUPAC name of N-[[3-[3-[[4-[3-[2-(hydroxymethyl)-2-methylpyrrolidine-1-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]methyl]-3-methylmorpholine-4-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]methyl]acetamide (CID 155263495) is N-[[3-[3-[[4-[3-[2-(hydroxymethyl)-2-methylpyrrolidine-1-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]methyl]-3-methylmorpholine-4-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]methyl]acetamide.

What is the SMILES notation for N-[[3-[3-[[4-[3-[2-(hydroxymethyl)-2-methylpyrrolidine-1-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]methyl]-3-methylmorpholine-4-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]methyl]acetamide?

The canonical SMILES for N-[[3-[3-[[4-[3-[2-(hydroxymethyl)-2-methylpyrrolidine-1-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]methyl]-3-methylmorpholine-4-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]methyl]acetamide is COc1cc2c(cc1CNC(C)=O)-c1c(c(C(=O)N3CCOCC3(C)Cc3cc(-c4cc5c(cc4OC)OCc4c(C(=O)N6CCCC6(C)CO)nn(-c6ccsc6)c4-5)cn3C)nn1-c1ccsc1)CO2.

What is the InChIKey of N-[[3-[3-[[4-[3-[2-(hydroxymethyl)-2-methylpyrrolidine-1-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]methyl]-3-methylmorpholine-4-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]methyl]acetamide?

The InChIKey is KXBCHNYCIKYQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54N8O9S2/c1-30(62)53-22-31-17-37-43(19-41(31)65-5)68-24-39-46(55-59(47(37)39)33-8-14-70-26-33)50(64)58-12-13-67-29-52(58,3)21-35-16-32(23-56(35)4)36-18-38-44(20-42(36)66-6)69-25-40-45(49(63)57-11-7-10-51(57,2)28-61)54-60(48(38)40)34-9-15-71-27-34/h8-9,14-20,23,26-27,61H,7,10-13,21-22,24-25,28-29H2,1-6H3,(H,53,62).

What are the key properties of N-[[3-[3-[[4-[3-[2-(hydroxymethyl)-2-methylpyrrolidine-1-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]methyl]-3-methylmorpholine-4-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]methyl]acetamide?

N-[[3-[3-[[4-[3-[2-(hydroxymethyl)-2-methylpyrrolidine-1-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]methyl]-3-methylmorpholine-4-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]methyl]acetamide has a molecular weight of 999.18 g/mol, XLogP of 7.42, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[[4-[3-[2-(hydroxymethyl)-2-methylpyrrolidine-1-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]methyl]-3-methylmorpholine-4-carbonyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]methyl]acetamide is sourced from PubChem (CID 155263495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).