methyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-3-ylpropanoate

C27H26N2O2 — CID 10136272

IUPACmethyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)C(Cc1cccnc1)c1cccc(-c2cc(C(C)C)cc3cccnc23)c1
InChIInChI=1S/C27H26N2O2/c1-18(2)23-15-22-10-6-12-29-26(22)24(16-23)20-8-4-9-21(14-20)25(27(30)31-3)13-19-7-5-11-28-17-19/h4-12,14-18,25H,13H2,1-3H3
InChIKeyDQNRYQHSRZCSIT-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.92
Rot. Bonds6

About methyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-3-ylpropanoate

methyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-3-ylpropanoate (PubChem CID 10136272) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is methyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-3-ylpropanoate
PubChem CID10136272
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Namemethyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)C(Cc1cccnc1)c1cccc(-c2cc(C(C)C)cc3cccnc23)c1
InChIInChI=1S/C27H26N2O2/c1-18(2)23-15-22-10-6-12-29-26(22)24(16-23)20-8-4-9-21(14-20)25(27(30)31-3)13-19-7-5-11-28-17-19/h4-12,14-18,25H,13H2,1-3H3
InChIKeyDQNRYQHSRZCSIT-UHFFFAOYSA-N
XLogP5.92
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-3-ylpropanoate?
The IUPAC name of methyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-3-ylpropanoate (CID 10136272) is methyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for methyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-3-ylpropanoate?
The canonical SMILES for methyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-3-ylpropanoate is COC(=O)C(Cc1cccnc1)c1cccc(-c2cc(C(C)C)cc3cccnc23)c1.
What is the InChIKey of methyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-3-ylpropanoate?
The InChIKey is DQNRYQHSRZCSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-18(2)23-15-22-10-6-12-29-26(22)24(16-23)20-8-4-9-21(14-20)25(27(30)31-3)13-19-7-5-11-28-17-19/h4-12,14-18,25H,13H2,1-3H3.
What are the key properties of methyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-3-ylpropanoate?
methyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-3-ylpropanoate has a molecular weight of 410.52 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 10136272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).