2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopentyl]acetic acid

C18H29NO3 — CID 3655380

IUPAC2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)N2CCCC3CCCCC32)CCCC1
InChIInChI=1S/C18H29NO3/c20-16(12-18(13-17(21)22)9-3-4-10-18)19-11-5-7-14-6-1-2-8-15(14)19/h14-15H,1-13H2,(H,21,22)
InChIKeyFCFAGUWATFKXAS-UHFFFAOYSA-N
MW307.43 g/mol
LogP3.59
Rot. Bonds4

About 2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 3655380) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is 2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopentyl]acetic acid
PubChem CID3655380
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)N2CCCC3CCCCC32)CCCC1
InChIInChI=1S/C18H29NO3/c20-16(12-18(13-17(21)22)9-3-4-10-18)19-11-5-7-14-6-1-2-8-15(14)19/h14-15H,1-13H2,(H,21,22)
InChIKeyFCFAGUWATFKXAS-UHFFFAOYSA-N
XLogP3.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopentyl]acetic acid (CID 3655380) is 2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopentyl]acetic acid is O=C(O)CC1(CC(=O)N2CCCC3CCCCC32)CCCC1.
What is the InChIKey of 2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopentyl]acetic acid?
The InChIKey is FCFAGUWATFKXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c20-16(12-18(13-17(21)22)9-3-4-10-18)19-11-5-7-14-6-1-2-8-15(14)19/h14-15H,1-13H2,(H,21,22).
What are the key properties of 2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopentyl]acetic acid?
2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 307.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 3655380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).