3-(6,8-dimethyl-2-pyrrolidin-1-ylquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C33H33N3O4 — CID 170882546

IUPAC3-(6,8-dimethyl-2-pyrrolidin-1-ylquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCc1cc(C)c2nc(N3CCCC3)c(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2c1
InChIInChI=1S/C33H33N3O4/c1-20-15-21(2)30-22(16-20)17-23(31(35-30)36-13-7-8-14-36)18-29(32(37)38)34-33(39)40-19-28-26-11-5-3-9-24(26)25-10-4-6-12-27(25)28/h3-6,9-12,15-17,28-29H,7-8,13-14,18-19H2,1-2H3,(H,34,39)(H,37,38)
InChIKeyMEUABMZMYSUVJY-UHFFFAOYSA-N
MW535.64 g/mol
LogP5.99
Rot. Bonds7

About 3-(6,8-dimethyl-2-pyrrolidin-1-ylquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(6,8-dimethyl-2-pyrrolidin-1-ylquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882546) has the molecular formula C33H33N3O4 and a molecular weight of 535.64 g/mol. Its IUPAC name is 3-(6,8-dimethyl-2-pyrrolidin-1-ylquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(6,8-dimethyl-2-pyrrolidin-1-ylquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID170882546
Molecular FormulaC33H33N3O4
Molecular Weight535.64 g/mol
Exact Mass535.25
IUPAC Name3-(6,8-dimethyl-2-pyrrolidin-1-ylquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCc1cc(C)c2nc(N3CCCC3)c(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2c1
InChIInChI=1S/C33H33N3O4/c1-20-15-21(2)30-22(16-20)17-23(31(35-30)36-13-7-8-14-36)18-29(32(37)38)34-33(39)40-19-28-26-11-5-3-9-24(26)25-10-4-6-12-27(25)28/h3-6,9-12,15-17,28-29H,7-8,13-14,18-19H2,1-2H3,(H,34,39)(H,37,38)
InChIKeyMEUABMZMYSUVJY-UHFFFAOYSA-N
XLogP5.99
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dimethyl-2-pyrrolidin-1-ylquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(6,8-dimethyl-2-pyrrolidin-1-ylquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882546) is 3-(6,8-dimethyl-2-pyrrolidin-1-ylquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(6,8-dimethyl-2-pyrrolidin-1-ylquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(6,8-dimethyl-2-pyrrolidin-1-ylquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is Cc1cc(C)c2nc(N3CCCC3)c(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2c1.
What is the InChIKey of 3-(6,8-dimethyl-2-pyrrolidin-1-ylquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is MEUABMZMYSUVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O4/c1-20-15-21(2)30-22(16-20)17-23(31(35-30)36-13-7-8-14-36)18-29(32(37)38)34-33(39)40-19-28-26-11-5-3-9-24(26)25-10-4-6-12-27(25)28/h3-6,9-12,15-17,28-29H,7-8,13-14,18-19H2,1-2H3,(H,34,39)(H,37,38).
What are the key properties of 3-(6,8-dimethyl-2-pyrrolidin-1-ylquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(6,8-dimethyl-2-pyrrolidin-1-ylquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 535.64 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dimethyl-2-pyrrolidin-1-ylquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).