N-[2-(3-chloro-2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]-N-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]formamide

C37H45ClN8O4 — CID 166902834

About N-[2-(3-chloro-2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]-N-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]formamide

N-[2-(3-chloro-2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]-N-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]formamide (PubChem CID 166902834) has the molecular formula C37H45ClN8O4 and a molecular weight of 701.27 g/mol. Its IUPAC name is N-[2-(3-chloro-2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]-N-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]formamide.

Molecular Properties

• Compound Name: N-[2-(3-chloro-2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]-N-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]formamide
• PubChem CID: 166902834
• Molecular Formula: C37H45ClN8O4
• Molecular Weight: 701.27 g/mol
• Exact Mass: 700.33
• IUPAC Name: N-[2-(3-chloro-2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]-N-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]formamide
• SMILES: Cc1c(Cl)c2c(n1CCN(C=O)c1nccc(-c3cc(Nc4ccc(N5CCN(C6COC6)CC5)cn4)c(=O)n(C)c3)c1CO)CC(C)(C)C2
• InChI: InChI=1S/C37H45ClN8O4/c1-24-34(38)29-16-37(2,3)17-32(29)46(24)14-13-45(23-48)35-30(20-47)28(7-8-39-35)25-15-31(36(49)42(4)19-25)41-33-6-5-26(18-40-33)43-9-11-44(12-10-43)27-21-50-22-27/h5-8,15,18-19,23,27,47H,9-14,16-17,20-22H2,1-4H3,(H,40,41)
• InChIKey: STRRSPOGZCBXBT-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 120.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.27
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]-N-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]formamide?

The IUPAC name of N-[2-(3-chloro-2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]-N-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]formamide (CID 166902834) is N-[2-(3-chloro-2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]-N-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]formamide.

What is the SMILES notation for N-[2-(3-chloro-2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]-N-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]formamide?

The canonical SMILES for N-[2-(3-chloro-2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]-N-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]formamide is Cc1c(Cl)c2c(n1CCN(C=O)c1nccc(-c3cc(Nc4ccc(N5CCN(C6COC6)CC5)cn4)c(=O)n(C)c3)c1CO)CC(C)(C)C2.

What is the InChIKey of N-[2-(3-chloro-2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]-N-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]formamide?

The InChIKey is STRRSPOGZCBXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45ClN8O4/c1-24-34(38)29-16-37(2,3)17-32(29)46(24)14-13-45(23-48)35-30(20-47)28(7-8-39-35)25-15-31(36(49)42(4)19-25)41-33-6-5-26(18-40-33)43-9-11-44(12-10-43)27-21-50-22-27/h5-8,15,18-19,23,27,47H,9-14,16-17,20-22H2,1-4H3,(H,40,41).

What are the key properties of N-[2-(3-chloro-2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]-N-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]formamide?

N-[2-(3-chloro-2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]-N-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]formamide has a molecular weight of 701.27 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-chloro-2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]-N-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]formamide is sourced from PubChem (CID 166902834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).