2-[4-[[4-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid

C33H43ClN6O4 — CID 153454080

About 2-[4-[[4-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid

2-[4-[[4-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid (PubChem CID 153454080) has the molecular formula C33H43ClN6O4 and a molecular weight of 623.20 g/mol. Its IUPAC name is 2-[4-[[4-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid
• PubChem CID: 153454080
• Molecular Formula: C33H43ClN6O4
• Molecular Weight: 623.20 g/mol
• Exact Mass: 622.30
• IUPAC Name: 2-[4-[[4-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCN(CC5CCN(CC(=O)O)CC5)CC4)nc3)C2(C)C)cc1Cl
• InChI: InChI=1S/C33H43ClN6O4/c1-32(2)30(33(3,4)31(32)44-24-7-8-26(35-5)25(34)18-24)37-29(43)23-6-9-27(36-19-23)40-16-14-39(15-17-40)20-22-10-12-38(13-11-22)21-28(41)42/h6-9,18-19,22,30-31H,10-17,20-21H2,1-4H3,(H,37,43)(H,41,42)
• InChIKey: LLHXUMXABPRQAC-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 102.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.20
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[[4-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid (CID 153454080) is 2-[4-[[4-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[[4-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[[4-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid is [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCN(CC5CCN(CC(=O)O)CC5)CC4)nc3)C2(C)C)cc1Cl.

What is the InChIKey of 2-[4-[[4-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid?

The InChIKey is LLHXUMXABPRQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN6O4/c1-32(2)30(33(3,4)31(32)44-24-7-8-26(35-5)25(34)18-24)37-29(43)23-6-9-27(36-19-23)40-16-14-39(15-17-40)20-22-10-12-38(13-11-22)21-28(41)42/h6-9,18-19,22,30-31H,10-17,20-21H2,1-4H3,(H,37,43)(H,41,42).

What are the key properties of 2-[4-[[4-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid?

2-[4-[[4-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 623.20 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 153454080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).