1-[2-(4,4-dimethyloxan-2-yl)phenyl]-4,4-dimethyl-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]pentan-2-one;2-[2-(4,4-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C69H98N4O7 — CID 157258793

IUPAC1-[2-(4,4-dimethyloxan-2-yl)phenyl]-4,4-dimethyl-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]pentan-2-one;2-[2-(4,4-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCC(C)(C)CC(=O)C(c1ccccc1C1CC(C)(C)CCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.CC1(C)CCOC(c2ccccc2C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)C1
InChIInChI=1S/C37H54N2O3.C32H44N2O4/c1-36(2,3)24-33(40)35(31-15-8-7-14-30(31)34-25-37(4,5)20-23-42-34)39-21-19-29(26-39)41-22-11-10-13-28-18-17-27-12-6-9-16-32(27)38-28;1-32(2)17-20-38-29(21-32)26-11-4-5-12-27(26)30(31(35)36)34-18-16-25(22-34)37-19-8-7-10-24-15-14-23-9-3-6-13-28(23)33-24/h7-8,14-15,17-18,29,34-35H,6,9-13,16,19-26H2,1-5H3;4-5,11-12,14-15,25,29-30H,3,6-10,13,16-22H2,1-2H3,(H,35,36)/t29-,34?,35?;25-,29?,30?/m11/s1
InChIKeyAXFBYPNQMSOZIY-BLRIKROZSA-N
MW1095.56 g/mol
LogP14.08
Rot. Bonds21

About 1-[2-(4,4-dimethyloxan-2-yl)phenyl]-4,4-dimethyl-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]pentan-2-one;2-[2-(4,4-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

1-[2-(4,4-dimethyloxan-2-yl)phenyl]-4,4-dimethyl-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]pentan-2-one;2-[2-(4,4-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 157258793) has the molecular formula C69H98N4O7 and a molecular weight of 1095.56 g/mol. Its IUPAC name is 1-[2-(4,4-dimethyloxan-2-yl)phenyl]-4,4-dimethyl-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]pentan-2-one;2-[2-(4,4-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name1-[2-(4,4-dimethyloxan-2-yl)phenyl]-4,4-dimethyl-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]pentan-2-one;2-[2-(4,4-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID157258793
Molecular FormulaC69H98N4O7
Molecular Weight1095.56 g/mol
Exact Mass1094.74
IUPAC Name1-[2-(4,4-dimethyloxan-2-yl)phenyl]-4,4-dimethyl-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]pentan-2-one;2-[2-(4,4-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCC(C)(C)CC(=O)C(c1ccccc1C1CC(C)(C)CCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.CC1(C)CCOC(c2ccccc2C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)C1
InChIInChI=1S/C37H54N2O3.C32H44N2O4/c1-36(2,3)24-33(40)35(31-15-8-7-14-30(31)34-25-37(4,5)20-23-42-34)39-21-19-29(26-39)41-22-11-10-13-28-18-17-27-12-6-9-16-32(27)38-28;1-32(2)17-20-38-29(21-32)26-11-4-5-12-27(26)30(31(35)36)34-18-16-25(22-34)37-19-8-7-10-24-15-14-23-9-3-6-13-28(23)33-24/h7-8,14-15,17-18,29,34-35H,6,9-13,16,19-26H2,1-5H3;4-5,11-12,14-15,25,29-30H,3,6-10,13,16-22H2,1-2H3,(H,35,36)/t29-,34?,35?;25-,29?,30?/m11/s1
InChIKeyAXFBYPNQMSOZIY-BLRIKROZSA-N
XLogP14.08
TPSA123.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.56
LogP ≤ 514.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[2-(4,4-dimethyloxan-2-yl)phenyl]-4,4-dimethyl-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]pentan-2-one;2-[2-(4,4-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid with MolForge

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Related Compounds

2-[3-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146826779
2-[4-fluoro-2-(oxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 147523456
2-[2-(1,4-dioxan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 148160054
2-[2-(5,5-dimethyloxan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 148285841
2-[3-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 153031419
(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 157209726
2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 157301759
2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 157357789
tert-butyl 2-bromo-2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]acetate;tert-butyl 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline
CID 157834890
2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 157937960
2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 158068269
2-[3-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 158305688

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,4-dimethyloxan-2-yl)phenyl]-4,4-dimethyl-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]pentan-2-one;2-[2-(4,4-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 1-[2-(4,4-dimethyloxan-2-yl)phenyl]-4,4-dimethyl-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]pentan-2-one;2-[2-(4,4-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 157258793) is 1-[2-(4,4-dimethyloxan-2-yl)phenyl]-4,4-dimethyl-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]pentan-2-one;2-[2-(4,4-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 1-[2-(4,4-dimethyloxan-2-yl)phenyl]-4,4-dimethyl-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]pentan-2-one;2-[2-(4,4-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 1-[2-(4,4-dimethyloxan-2-yl)phenyl]-4,4-dimethyl-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]pentan-2-one;2-[2-(4,4-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CC(C)(C)CC(=O)C(c1ccccc1C1CC(C)(C)CCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.CC1(C)CCOC(c2ccccc2C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)C1.
What is the InChIKey of 1-[2-(4,4-dimethyloxan-2-yl)phenyl]-4,4-dimethyl-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]pentan-2-one;2-[2-(4,4-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is AXFBYPNQMSOZIY-BLRIKROZSA-N. The full InChI is InChI=1S/C37H54N2O3.C32H44N2O4/c1-36(2,3)24-33(40)35(31-15-8-7-14-30(31)34-25-37(4,5)20-23-42-34)39-21-19-29(26-39)41-22-11-10-13-28-18-17-27-12-6-9-16-32(27)38-28;1-32(2)17-20-38-29(21-32)26-11-4-5-12-27(26)30(31(35)36)34-18-16-25(22-34)37-19-8-7-10-24-15-14-23-9-3-6-13-28(23)33-24/h7-8,14-15,17-18,29,34-35H,6,9-13,16,19-26H2,1-5H3;4-5,11-12,14-15,25,29-30H,3,6-10,13,16-22H2,1-2H3,(H,35,36)/t29-,34?,35?;25-,29?,30?/m11/s1.
What are the key properties of 1-[2-(4,4-dimethyloxan-2-yl)phenyl]-4,4-dimethyl-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]pentan-2-one;2-[2-(4,4-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
1-[2-(4,4-dimethyloxan-2-yl)phenyl]-4,4-dimethyl-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]pentan-2-one;2-[2-(4,4-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 1095.56 g/mol, XLogP of 14.08, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4-dimethyloxan-2-yl)phenyl]-4,4-dimethyl-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]pentan-2-one;2-[2-(4,4-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 157258793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).