2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]phenyl]ethanone

C33H42ClN3O3 — CID 158779245

About 2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]phenyl]ethanone

2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]phenyl]ethanone (PubChem CID 158779245) has the molecular formula C33H42ClN3O3 and a molecular weight of 564.17 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]phenyl]ethanone
• PubChem CID: 158779245
• Molecular Formula: C33H42ClN3O3
• Molecular Weight: 564.17 g/mol
• Exact Mass: 563.29
• IUPAC Name: 2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]phenyl]ethanone
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(CC(=O)c3ccc(N4CC[C@H](OCC5CCNCC5)C4)cc3)C2(C)C)cc1Cl
• InChI: InChI=1S/C33H42ClN3O3/c1-32(2)30(33(3,4)31(32)40-25-10-11-28(35-5)27(34)18-25)19-29(38)23-6-8-24(9-7-23)37-17-14-26(20-37)39-21-22-12-15-36-16-13-22/h6-11,18,22,26,30-31,36H,12-17,19-21H2,1-4H3/t26-,30?,31?/m0/s1
• InChIKey: FKHBTNMRWBMLRI-CSIYFNBESA-N
• XLogP: 7.19
• TPSA: 55.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.17
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]phenyl]ethanone?

The IUPAC name of 2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]phenyl]ethanone (CID 158779245) is 2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]phenyl]ethanone.

What is the SMILES notation for 2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]phenyl]ethanone?

The canonical SMILES for 2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]phenyl]ethanone is [C-]#[N+]c1ccc(OC2C(C)(C)C(CC(=O)c3ccc(N4CC[C@H](OCC5CCNCC5)C4)cc3)C2(C)C)cc1Cl.

What is the InChIKey of 2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]phenyl]ethanone?

The InChIKey is FKHBTNMRWBMLRI-CSIYFNBESA-N. The full InChI is InChI=1S/C33H42ClN3O3/c1-32(2)30(33(3,4)31(32)40-25-10-11-28(35-5)27(34)18-25)19-29(38)23-6-8-24(9-7-23)37-17-14-26(20-37)39-21-22-12-15-36-16-13-22/h6-11,18,22,26,30-31,36H,12-17,19-21H2,1-4H3/t26-,30?,31?/m0/s1.

What are the key properties of 2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]phenyl]ethanone?

2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]phenyl]ethanone has a molecular weight of 564.17 g/mol, XLogP of 7.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]phenyl]ethanone is sourced from PubChem (CID 158779245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).