2-[3-amino-2-oxo-3-[4-(quinolin-4-ylmethoxy)phenyl]pyrrolidin-1-yl]cyclopentane-1-carboxylic acid

C26H27N3O4 — CID 10225539

IUPAC2-[3-amino-2-oxo-3-[4-(quinolin-4-ylmethoxy)phenyl]pyrrolidin-1-yl]cyclopentane-1-carboxylic acid
SMILESNC1(c2ccc(OCc3ccnc4ccccc34)cc2)CCN(C2CCCC2C(=O)O)C1=O
InChIInChI=1S/C26H27N3O4/c27-26(13-15-29(25(26)32)23-7-3-5-21(23)24(30)31)18-8-10-19(11-9-18)33-16-17-12-14-28-22-6-2-1-4-20(17)22/h1-2,4,6,8-12,14,21,23H,3,5,7,13,15-16,27H2,(H,30,31)
InChIKeyCVVYHBMYINMPNV-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.45
Rot. Bonds6

About 2-[3-amino-2-oxo-3-[4-(quinolin-4-ylmethoxy)phenyl]pyrrolidin-1-yl]cyclopentane-1-carboxylic acid

2-[3-amino-2-oxo-3-[4-(quinolin-4-ylmethoxy)phenyl]pyrrolidin-1-yl]cyclopentane-1-carboxylic acid (PubChem CID 10225539) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[3-amino-2-oxo-3-[4-(quinolin-4-ylmethoxy)phenyl]pyrrolidin-1-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-amino-2-oxo-3-[4-(quinolin-4-ylmethoxy)phenyl]pyrrolidin-1-yl]cyclopentane-1-carboxylic acid
PubChem CID10225539
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name2-[3-amino-2-oxo-3-[4-(quinolin-4-ylmethoxy)phenyl]pyrrolidin-1-yl]cyclopentane-1-carboxylic acid
SMILESNC1(c2ccc(OCc3ccnc4ccccc34)cc2)CCN(C2CCCC2C(=O)O)C1=O
InChIInChI=1S/C26H27N3O4/c27-26(13-15-29(25(26)32)23-7-3-5-21(23)24(30)31)18-8-10-19(11-9-18)33-16-17-12-14-28-22-6-2-1-4-20(17)22/h1-2,4,6,8-12,14,21,23H,3,5,7,13,15-16,27H2,(H,30,31)
InChIKeyCVVYHBMYINMPNV-UHFFFAOYSA-N
XLogP3.45
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-2-oxo-3-[4-(quinolin-4-ylmethoxy)phenyl]pyrrolidin-1-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[3-amino-2-oxo-3-[4-(quinolin-4-ylmethoxy)phenyl]pyrrolidin-1-yl]cyclopentane-1-carboxylic acid (CID 10225539) is 2-[3-amino-2-oxo-3-[4-(quinolin-4-ylmethoxy)phenyl]pyrrolidin-1-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[3-amino-2-oxo-3-[4-(quinolin-4-ylmethoxy)phenyl]pyrrolidin-1-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[3-amino-2-oxo-3-[4-(quinolin-4-ylmethoxy)phenyl]pyrrolidin-1-yl]cyclopentane-1-carboxylic acid is NC1(c2ccc(OCc3ccnc4ccccc34)cc2)CCN(C2CCCC2C(=O)O)C1=O.
What is the InChIKey of 2-[3-amino-2-oxo-3-[4-(quinolin-4-ylmethoxy)phenyl]pyrrolidin-1-yl]cyclopentane-1-carboxylic acid?
The InChIKey is CVVYHBMYINMPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c27-26(13-15-29(25(26)32)23-7-3-5-21(23)24(30)31)18-8-10-19(11-9-18)33-16-17-12-14-28-22-6-2-1-4-20(17)22/h1-2,4,6,8-12,14,21,23H,3,5,7,13,15-16,27H2,(H,30,31).
What are the key properties of 2-[3-amino-2-oxo-3-[4-(quinolin-4-ylmethoxy)phenyl]pyrrolidin-1-yl]cyclopentane-1-carboxylic acid?
2-[3-amino-2-oxo-3-[4-(quinolin-4-ylmethoxy)phenyl]pyrrolidin-1-yl]cyclopentane-1-carboxylic acid has a molecular weight of 445.52 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-2-oxo-3-[4-(quinolin-4-ylmethoxy)phenyl]pyrrolidin-1-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 10225539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).