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

C34H45ClN6O4 — CID 153104309

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

2-[4-[2-[1-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]acetic acid (PubChem CID 153104309) has the molecular formula C34H45ClN6O4 and a molecular weight of 637.22 g/mol. Its IUPAC name is 2-[4-[2-[1-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[1-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]acetic acid
• PubChem CID: 153104309
• Molecular Formula: C34H45ClN6O4
• Molecular Weight: 637.22 g/mol
• Exact Mass: 636.32
• IUPAC Name: 2-[4-[2-[1-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]acetic acid
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CCN5CCN(CC(=O)O)CC5)CC4)nc3)C2(C)C)cc1Cl
• InChI: InChI=1S/C34H45ClN6O4/c1-33(2)31(34(3,4)32(33)45-25-7-8-27(36-5)26(35)20-25)38-30(44)24-6-9-28(37-21-24)41-14-11-23(12-15-41)10-13-39-16-18-40(19-17-39)22-29(42)43/h6-9,20-21,23,31-32H,10-19,22H2,1-4H3,(H,38,44)(H,42,43)
• InChIKey: VRRNQBPDVVXWDP-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 102.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.22
LogP ≤ 5	5.21
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-[2-[1-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[1-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]acetic acid (CID 153104309) is 2-[4-[2-[1-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]acetic acid.

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

The canonical SMILES for 2-[4-[2-[1-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]acetic acid is [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CCN5CCN(CC(=O)O)CC5)CC4)nc3)C2(C)C)cc1Cl.

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

The InChIKey is VRRNQBPDVVXWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45ClN6O4/c1-33(2)31(34(3,4)32(33)45-25-7-8-27(36-5)26(35)20-25)38-30(44)24-6-9-28(37-21-24)41-14-11-23(12-15-41)10-13-39-16-18-40(19-17-39)22-29(42)43/h6-9,20-21,23,31-32H,10-19,22H2,1-4H3,(H,38,44)(H,42,43).

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

2-[4-[2-[1-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]acetic acid has a molecular weight of 637.22 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[1-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 153104309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).