(3S)-3-[(1R)-1-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)quinolin-5-yl]oxyethyl]cyclopentan-1-one

C25H26N2O2 — CID 160563947

IUPAC(3S)-3-[(1R)-1-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)quinolin-5-yl]oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1cc(-c2ccc3c(c2)CNCC3)cc2ncccc12)[C@H]1CCC(=O)C1
InChIInChI=1S/C25H26N2O2/c1-16(18-6-7-22(28)12-18)29-25-14-20(13-24-23(25)3-2-9-27-24)19-5-4-17-8-10-26-15-21(17)11-19/h2-5,9,11,13-14,16,18,26H,6-8,10,12,15H2,1H3/t16-,18+/m1/s1
InChIKeyZVWFKKHGPQCYQH-AEFFLSMTSA-N
MW386.50 g/mol
LogP4.68
Rot. Bonds4

About (3S)-3-[(1R)-1-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)quinolin-5-yl]oxyethyl]cyclopentan-1-one

(3S)-3-[(1R)-1-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)quinolin-5-yl]oxyethyl]cyclopentan-1-one (PubChem CID 160563947) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)quinolin-5-yl]oxyethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)quinolin-5-yl]oxyethyl]cyclopentan-1-one
PubChem CID160563947
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name(3S)-3-[(1R)-1-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)quinolin-5-yl]oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1cc(-c2ccc3c(c2)CNCC3)cc2ncccc12)[C@H]1CCC(=O)C1
InChIInChI=1S/C25H26N2O2/c1-16(18-6-7-22(28)12-18)29-25-14-20(13-24-23(25)3-2-9-27-24)19-5-4-17-8-10-26-15-21(17)11-19/h2-5,9,11,13-14,16,18,26H,6-8,10,12,15H2,1H3/t16-,18+/m1/s1
InChIKeyZVWFKKHGPQCYQH-AEFFLSMTSA-N
XLogP4.68
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[(1R)-1-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)quinolin-5-yl]oxyethyl]cyclopentan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(R)-4-{(R)-1-[7-(5-Trifluoromethyl-pyridin-2-yl)-quinolin-5-yloxy]-ethyl}-pyrrolidin-2-one
CID 71237760
(4R)-4-[(1R)-1-[7-(6-methoxy-3-pyridinyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71237900
(R)-4-((R)-1-(7-phenylquinolin-5-yloxy)ethyl)pyrrolidin-2-one
CID 71237983
(R)-4-((R)-1-(7-(1,2,3,4-tetrahydroisoquinolin-7-yl)quinolin-5-yloxy)ethyl)pyrrolidin-2-one
CID 71238155
(R)-4-((R)-1-(6,7'-biquinolin-5'-yloxy)ethyl)pyrrolidin-2-one
CID 71238173
(4R)-4-[(1R)-1-[7-(3,4-dimethoxyphenyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241892
(4R)-4-[(1R)-1-[7-(3-methoxy-4-propan-2-yloxyphenyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241896
(4R)-4-[(1R)-1-(7-quinolin-2-ylquinolin-5-yl)oxyethyl]pyrrolidin-2-one
CID 71241906
(4R)-4-[(1R)-1-[7-(2-methylquinolin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241907
(4R)-4-[(1R)-1-[7-[4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241912
N-methyl-N-[[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]phenyl]methyl]acetamide
CID 71241920
6-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]-1,4-dihydro-3,1-benzoxazin-2-one
CID 71241923

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)quinolin-5-yl]oxyethyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)quinolin-5-yl]oxyethyl]cyclopentan-1-one (CID 160563947) is (3S)-3-[(1R)-1-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)quinolin-5-yl]oxyethyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)quinolin-5-yl]oxyethyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)quinolin-5-yl]oxyethyl]cyclopentan-1-one is C[C@@H](Oc1cc(-c2ccc3c(c2)CNCC3)cc2ncccc12)[C@H]1CCC(=O)C1.
What is the InChIKey of (3S)-3-[(1R)-1-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)quinolin-5-yl]oxyethyl]cyclopentan-1-one?
The InChIKey is ZVWFKKHGPQCYQH-AEFFLSMTSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-16(18-6-7-22(28)12-18)29-25-14-20(13-24-23(25)3-2-9-27-24)19-5-4-17-8-10-26-15-21(17)11-19/h2-5,9,11,13-14,16,18,26H,6-8,10,12,15H2,1H3/t16-,18+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)quinolin-5-yl]oxyethyl]cyclopentan-1-one?
(3S)-3-[(1R)-1-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)quinolin-5-yl]oxyethyl]cyclopentan-1-one has a molecular weight of 386.50 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)quinolin-5-yl]oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 160563947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).