5-(5-ethyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)-N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide;N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[4-(oxetan-3-ylmethyl)piperazin-1-yl]benzamide

C56H70N10O5 — CID 171086368

About 5-(5-ethyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)-N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide;N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[4-(oxetan-3-ylmethyl)piperazin-1-yl]benzamide

5-(5-ethyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)-N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide;N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[4-(oxetan-3-ylmethyl)piperazin-1-yl]benzamide (PubChem CID 171086368) has the molecular formula C56H70N10O5 and a molecular weight of 963.24 g/mol. Its IUPAC name is 5-(5-ethyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)-N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide;N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[4-(oxetan-3-ylmethyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: 5-(5-ethyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)-N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide;N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[4-(oxetan-3-ylmethyl)piperazin-1-yl]benzamide
• PubChem CID: 171086368
• Molecular Formula: C56H70N10O5
• Molecular Weight: 963.24 g/mol
• Exact Mass: 962.55
• IUPAC Name: 5-(5-ethyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)-N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide;N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[4-(oxetan-3-ylmethyl)piperazin-1-yl]benzamide
• SMILES: CCN1CC2C1CN2c1ccc(C)c(C(=O)NC(C)c2cc(OC)cc(-c3cnn(C)c3)c2)c1.COc1cc(-c2cnn(C)c2)cc(C(C)NC(=O)c2cc(N3CCN(CC4COC4)CC3)ccc2C)c1
• InChI: InChI=1S/C29H37N5O3.C27H33N5O2/c1-20-5-6-26(34-9-7-33(8-10-34)16-22-18-37-19-22)14-28(20)29(35)31-21(2)23-11-24(13-27(12-23)36-4)25-15-30-32(3)17-25;1-6-31-15-26-25(31)16-32(26)22-8-7-17(2)24(12-22)27(33)29-18(3)19-9-20(11-23(10-19)34-5)21-13-28-30(4)14-21/h5-6,11-15,17,21-22H,7-10,16,18-19H2,1-4H3,(H,31,35);7-14,18,25-26H,6,15-16H2,1-5H3,(H,29,33)
• InChIKey: SQNPKRMOMWISTH-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 134.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.24
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-(5-ethyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)-N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide;N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[4-(oxetan-3-ylmethyl)piperazin-1-yl]benzamide?

The IUPAC name of 5-(5-ethyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)-N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide;N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[4-(oxetan-3-ylmethyl)piperazin-1-yl]benzamide (CID 171086368) is 5-(5-ethyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)-N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide;N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[4-(oxetan-3-ylmethyl)piperazin-1-yl]benzamide.

What is the SMILES notation for 5-(5-ethyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)-N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide;N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[4-(oxetan-3-ylmethyl)piperazin-1-yl]benzamide?

The canonical SMILES for 5-(5-ethyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)-N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide;N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[4-(oxetan-3-ylmethyl)piperazin-1-yl]benzamide is CCN1CC2C1CN2c1ccc(C)c(C(=O)NC(C)c2cc(OC)cc(-c3cnn(C)c3)c2)c1.COc1cc(-c2cnn(C)c2)cc(C(C)NC(=O)c2cc(N3CCN(CC4COC4)CC3)ccc2C)c1.

What is the InChIKey of 5-(5-ethyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)-N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide;N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[4-(oxetan-3-ylmethyl)piperazin-1-yl]benzamide?

The InChIKey is SQNPKRMOMWISTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3.C27H33N5O2/c1-20-5-6-26(34-9-7-33(8-10-34)16-22-18-37-19-22)14-28(20)29(35)31-21(2)23-11-24(13-27(12-23)36-4)25-15-30-32(3)17-25;1-6-31-15-26-25(31)16-32(26)22-8-7-17(2)24(12-22)27(33)29-18(3)19-9-20(11-23(10-19)34-5)21-13-28-30(4)14-21/h5-6,11-15,17,21-22H,7-10,16,18-19H2,1-4H3,(H,31,35);7-14,18,25-26H,6,15-16H2,1-5H3,(H,29,33).

What are the key properties of 5-(5-ethyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)-N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide;N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[4-(oxetan-3-ylmethyl)piperazin-1-yl]benzamide?

5-(5-ethyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)-N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide;N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[4-(oxetan-3-ylmethyl)piperazin-1-yl]benzamide has a molecular weight of 963.24 g/mol, XLogP of 7.45, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-ethyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)-N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide;N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[4-(oxetan-3-ylmethyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 171086368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).