N-[1-hydroxy-3-[4-[3-[[3-(2-hydroxyethyl)oxetan-3-yl]carbamoyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]oxy-2-methylpropan-2-yl]-7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C50H49N9O10S2 — CID 155263608

About N-[1-hydroxy-3-[4-[3-[[3-(2-hydroxyethyl)oxetan-3-yl]carbamoyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]oxy-2-methylpropan-2-yl]-7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

N-[1-hydroxy-3-[4-[3-[[3-(2-hydroxyethyl)oxetan-3-yl]carbamoyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]oxy-2-methylpropan-2-yl]-7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 155263608) has the molecular formula C50H49N9O10S2 and a molecular weight of 1000.13 g/mol. Its IUPAC name is N-[1-hydroxy-3-[4-[3-[[3-(2-hydroxyethyl)oxetan-3-yl]carbamoyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]oxy-2-methylpropan-2-yl]-7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-hydroxy-3-[4-[3-[[3-(2-hydroxyethyl)oxetan-3-yl]carbamoyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]oxy-2-methylpropan-2-yl]-7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• PubChem CID: 155263608
• Molecular Formula: C50H49N9O10S2
• Molecular Weight: 1000.13 g/mol
• Exact Mass: 999.30
• IUPAC Name: N-[1-hydroxy-3-[4-[3-[[3-(2-hydroxyethyl)oxetan-3-yl]carbamoyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]oxy-2-methylpropan-2-yl]-7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• SMILES: COc1cc2c(cc1-c1cc(OCC(C)(CO)NC(=O)c3nn(-c4ccsc4)c4c3COc3cc(OC)c(-c5ccn(C)n5)cc3-4)n(C)c1)-c1c(c(C(=O)NC3(CCO)COC3)nn1-c1ccsc1)CO2
• InChI: InChI=1S/C50H49N9O10S2/c1-49(24-61,51-47(62)43-35-20-68-41-18-39(65-5)32(37-6-10-57(3)53-37)16-34(41)46(35)59(54-43)30-8-13-71-23-30)25-69-42-14-28(19-56(42)2)31-15-33-40(17-38(31)64-4)67-21-36-44(48(63)52-50(9-11-60)26-66-27-50)55-58(45(33)36)29-7-12-70-22-29/h6-8,10,12-19,22-23,60-61H,9,11,20-21,24-27H2,1-5H3,(H,51,62)(H,52,63)
• InChIKey: CLQWINXRMKBVOO-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 212.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.13
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-3-[4-[3-[[3-(2-hydroxyethyl)oxetan-3-yl]carbamoyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]oxy-2-methylpropan-2-yl]-7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The IUPAC name of N-[1-hydroxy-3-[4-[3-[[3-(2-hydroxyethyl)oxetan-3-yl]carbamoyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]oxy-2-methylpropan-2-yl]-7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 155263608) is N-[1-hydroxy-3-[4-[3-[[3-(2-hydroxyethyl)oxetan-3-yl]carbamoyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]oxy-2-methylpropan-2-yl]-7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

What is the SMILES notation for N-[1-hydroxy-3-[4-[3-[[3-(2-hydroxyethyl)oxetan-3-yl]carbamoyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]oxy-2-methylpropan-2-yl]-7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The canonical SMILES for N-[1-hydroxy-3-[4-[3-[[3-(2-hydroxyethyl)oxetan-3-yl]carbamoyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]oxy-2-methylpropan-2-yl]-7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc2c(cc1-c1cc(OCC(C)(CO)NC(=O)c3nn(-c4ccsc4)c4c3COc3cc(OC)c(-c5ccn(C)n5)cc3-4)n(C)c1)-c1c(c(C(=O)NC3(CCO)COC3)nn1-c1ccsc1)CO2.

What is the InChIKey of N-[1-hydroxy-3-[4-[3-[[3-(2-hydroxyethyl)oxetan-3-yl]carbamoyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]oxy-2-methylpropan-2-yl]-7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The InChIKey is CLQWINXRMKBVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H49N9O10S2/c1-49(24-61,51-47(62)43-35-20-68-41-18-39(65-5)32(37-6-10-57(3)53-37)16-34(41)46(35)59(54-43)30-8-13-71-23-30)25-69-42-14-28(19-56(42)2)31-15-33-40(17-38(31)64-4)67-21-36-44(48(63)52-50(9-11-60)26-66-27-50)55-58(45(33)36)29-7-12-70-22-29/h6-8,10,12-19,22-23,60-61H,9,11,20-21,24-27H2,1-5H3,(H,51,62)(H,52,63).

What are the key properties of N-[1-hydroxy-3-[4-[3-[[3-(2-hydroxyethyl)oxetan-3-yl]carbamoyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]oxy-2-methylpropan-2-yl]-7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

N-[1-hydroxy-3-[4-[3-[[3-(2-hydroxyethyl)oxetan-3-yl]carbamoyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]oxy-2-methylpropan-2-yl]-7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 1000.13 g/mol, XLogP of 6.16, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-hydroxy-3-[4-[3-[[3-(2-hydroxyethyl)oxetan-3-yl]carbamoyl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrrol-2-yl]oxy-2-methylpropan-2-yl]-7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 155263608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).