ethyl (2S)-2-amino-3-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propoxy]phenyl]propanoate

C33H38ClN3O3 — CID 156733057

About ethyl (2S)-2-amino-3-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propoxy]phenyl]propanoate

ethyl (2S)-2-amino-3-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propoxy]phenyl]propanoate (PubChem CID 156733057) has the molecular formula C33H38ClN3O3 and a molecular weight of 560.14 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-amino-3-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propoxy]phenyl]propanoate
• PubChem CID: 156733057
• Molecular Formula: C33H38ClN3O3
• Molecular Weight: 560.14 g/mol
• Exact Mass: 559.26
• IUPAC Name: ethyl (2S)-2-amino-3-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propoxy]phenyl]propanoate
• SMILES: CCOC(=O)[C@@H](N)Cc1ccc(OCCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
• InChI: InChI=1S/C33H38ClN3O3/c1-2-39-33(38)30(35)21-23-6-11-28(12-7-23)40-20-4-17-37-18-14-24(15-19-37)31-29-13-10-27(34)22-26(29)9-8-25-5-3-16-36-32(25)31/h3,5-7,10-13,16,22,30H,2,4,8-9,14-15,17-21,35H2,1H3/t30-/m0/s1
• InChIKey: VZMGJAVWBMGKKT-PMERELPUSA-N
• XLogP: 5.63
• TPSA: 77.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.14
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propoxy]phenyl]propanoate?

The IUPAC name of ethyl (2S)-2-amino-3-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propoxy]phenyl]propanoate (CID 156733057) is ethyl (2S)-2-amino-3-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propoxy]phenyl]propanoate.

What is the SMILES notation for ethyl (2S)-2-amino-3-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propoxy]phenyl]propanoate?

The canonical SMILES for ethyl (2S)-2-amino-3-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propoxy]phenyl]propanoate is CCOC(=O)[C@@H](N)Cc1ccc(OCCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1.

What is the InChIKey of ethyl (2S)-2-amino-3-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propoxy]phenyl]propanoate?

The InChIKey is VZMGJAVWBMGKKT-PMERELPUSA-N. The full InChI is InChI=1S/C33H38ClN3O3/c1-2-39-33(38)30(35)21-23-6-11-28(12-7-23)40-20-4-17-37-18-14-24(15-19-37)31-29-13-10-27(34)22-26(29)9-8-25-5-3-16-36-32(25)31/h3,5-7,10-13,16,22,30H,2,4,8-9,14-15,17-21,35H2,1H3/t30-/m0/s1.

What are the key properties of ethyl (2S)-2-amino-3-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propoxy]phenyl]propanoate?

ethyl (2S)-2-amino-3-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propoxy]phenyl]propanoate has a molecular weight of 560.14 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-amino-3-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propoxy]phenyl]propanoate is sourced from PubChem (CID 156733057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).