3-[3-[(1S)-3-oxo-2-(quinolin-8-ylmethyl)cyclopentyl]propyl]benzoic acid

C25H25NO3 — CID 70973768

IUPAC3-[3-[(1S)-3-oxo-2-(quinolin-8-ylmethyl)cyclopentyl]propyl]benzoic acid
SMILESO=C(O)c1cccc(CCC[C@H]2CCC(=O)C2Cc2cccc3cccnc23)c1
InChIInChI=1S/C25H25NO3/c27-23-13-12-18(7-1-5-17-6-2-10-21(15-17)25(28)29)22(23)16-20-9-3-8-19-11-4-14-26-24(19)20/h2-4,6,8-11,14-15,18,22H,1,5,7,12-13,16H2,(H,28,29)/t18-,22?/m0/s1
InChIKeyWABCJRGHRXQKEA-HXBUSHRASA-N
MW387.48 g/mol
LogP5.09
Rot. Bonds7

About 3-[3-[(1S)-3-oxo-2-(quinolin-8-ylmethyl)cyclopentyl]propyl]benzoic acid

3-[3-[(1S)-3-oxo-2-(quinolin-8-ylmethyl)cyclopentyl]propyl]benzoic acid (PubChem CID 70973768) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-[3-[(1S)-3-oxo-2-(quinolin-8-ylmethyl)cyclopentyl]propyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(1S)-3-oxo-2-(quinolin-8-ylmethyl)cyclopentyl]propyl]benzoic acid
PubChem CID70973768
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name3-[3-[(1S)-3-oxo-2-(quinolin-8-ylmethyl)cyclopentyl]propyl]benzoic acid
SMILESO=C(O)c1cccc(CCC[C@H]2CCC(=O)C2Cc2cccc3cccnc23)c1
InChIInChI=1S/C25H25NO3/c27-23-13-12-18(7-1-5-17-6-2-10-21(15-17)25(28)29)22(23)16-20-9-3-8-19-11-4-14-26-24(19)20/h2-4,6,8-11,14-15,18,22H,1,5,7,12-13,16H2,(H,28,29)/t18-,22?/m0/s1
InChIKeyWABCJRGHRXQKEA-HXBUSHRASA-N
XLogP5.09
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1S)-3-oxo-2-(quinolin-8-ylmethyl)cyclopentyl]propyl]benzoic acid?
The IUPAC name of 3-[3-[(1S)-3-oxo-2-(quinolin-8-ylmethyl)cyclopentyl]propyl]benzoic acid (CID 70973768) is 3-[3-[(1S)-3-oxo-2-(quinolin-8-ylmethyl)cyclopentyl]propyl]benzoic acid.
What is the SMILES notation for 3-[3-[(1S)-3-oxo-2-(quinolin-8-ylmethyl)cyclopentyl]propyl]benzoic acid?
The canonical SMILES for 3-[3-[(1S)-3-oxo-2-(quinolin-8-ylmethyl)cyclopentyl]propyl]benzoic acid is O=C(O)c1cccc(CCC[C@H]2CCC(=O)C2Cc2cccc3cccnc23)c1.
What is the InChIKey of 3-[3-[(1S)-3-oxo-2-(quinolin-8-ylmethyl)cyclopentyl]propyl]benzoic acid?
The InChIKey is WABCJRGHRXQKEA-HXBUSHRASA-N. The full InChI is InChI=1S/C25H25NO3/c27-23-13-12-18(7-1-5-17-6-2-10-21(15-17)25(28)29)22(23)16-20-9-3-8-19-11-4-14-26-24(19)20/h2-4,6,8-11,14-15,18,22H,1,5,7,12-13,16H2,(H,28,29)/t18-,22?/m0/s1.
What are the key properties of 3-[3-[(1S)-3-oxo-2-(quinolin-8-ylmethyl)cyclopentyl]propyl]benzoic acid?
3-[3-[(1S)-3-oxo-2-(quinolin-8-ylmethyl)cyclopentyl]propyl]benzoic acid has a molecular weight of 387.48 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1S)-3-oxo-2-(quinolin-8-ylmethyl)cyclopentyl]propyl]benzoic acid is sourced from PubChem (CID 70973768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).