3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]-N-ethyl-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane;methane;methyl formate;N-methyl-2-phenylaniline

C53H75N5O7 — CID 145294147

About 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]-N-ethyl-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane;methane;methyl formate;N-methyl-2-phenylaniline

3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]-N-ethyl-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane;methane;methyl formate;N-methyl-2-phenylaniline (PubChem CID 145294147) has the molecular formula C53H75N5O7 and a molecular weight of 894.21 g/mol. Its IUPAC name is 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]-N-ethyl-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane;methane;methyl formate;N-methyl-2-phenylaniline.

Molecular Properties

• Compound Name: 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]-N-ethyl-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane;methane;methyl formate;N-methyl-2-phenylaniline
• PubChem CID: 145294147
• Molecular Formula: C53H75N5O7
• Molecular Weight: 894.21 g/mol
• Exact Mass: 893.57
• IUPAC Name: 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]-N-ethyl-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane;methane;methyl formate;N-methyl-2-phenylaniline
• SMILES: C.CC.CCN(CCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)CCOCCc1cccc(CCN2CC3CCCC3C2)c1.CNc1ccccc1-c1ccccc1.COC=O
• InChI: InChI=1S/C35H48N4O5.C13H13N.C2H4O2.C2H6.CH4/c1-2-39(18-16-36-22-32(41)29-9-11-31(40)35-30(29)10-12-33(42)37-35)34(43)15-20-44-19-14-26-6-3-5-25(21-26)13-17-38-23-27-7-4-8-28(27)24-38;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-4-2-3;1-2;/h3,5-6,9-12,21,27-28,32,36,40-41H,2,4,7-8,13-20,22-24H2,1H3,(H,37,42);2-10,14H,1H3;2H,1H3;1-2H3;1H4
• InChIKey: POJBAWHCSVAMLH-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 156.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.21
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]-N-ethyl-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane;methane;methyl formate;N-methyl-2-phenylaniline?

The IUPAC name of 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]-N-ethyl-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane;methane;methyl formate;N-methyl-2-phenylaniline (CID 145294147) is 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]-N-ethyl-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane;methane;methyl formate;N-methyl-2-phenylaniline.

What is the SMILES notation for 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]-N-ethyl-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane;methane;methyl formate;N-methyl-2-phenylaniline?

The canonical SMILES for 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]-N-ethyl-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane;methane;methyl formate;N-methyl-2-phenylaniline is C.CC.CCN(CCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)CCOCCc1cccc(CCN2CC3CCCC3C2)c1.CNc1ccccc1-c1ccccc1.COC=O.

What is the InChIKey of 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]-N-ethyl-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane;methane;methyl formate;N-methyl-2-phenylaniline?

The InChIKey is POJBAWHCSVAMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O5.C13H13N.C2H4O2.C2H6.CH4/c1-2-39(18-16-36-22-32(41)29-9-11-31(40)35-30(29)10-12-33(42)37-35)34(43)15-20-44-19-14-26-6-3-5-25(21-26)13-17-38-23-27-7-4-8-28(27)24-38;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-4-2-3;1-2;/h3,5-6,9-12,21,27-28,32,36,40-41H,2,4,7-8,13-20,22-24H2,1H3,(H,37,42);2-10,14H,1H3;2H,1H3;1-2H3;1H4.

What are the key properties of 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]-N-ethyl-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane;methane;methyl formate;N-methyl-2-phenylaniline?

3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]-N-ethyl-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane;methane;methyl formate;N-methyl-2-phenylaniline has a molecular weight of 894.21 g/mol, XLogP of 8.48, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]-N-ethyl-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane;methane;methyl formate;N-methyl-2-phenylaniline is sourced from PubChem (CID 145294147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).