[3-chloro-6-[(4-methyl-2-pyridinyl)methyl]quinolin-8-yl]methyl acetate;ethane;methyl formate

C23H27ClN2O4 — CID 145222367

IUPAC[3-chloro-6-[(4-methyl-2-pyridinyl)methyl]quinolin-8-yl]methyl acetate;ethane;methyl formate
SMILESCC.CC(=O)OCc1cc(Cc2cc(C)ccn2)cc2cc(Cl)cnc12.COC=O
InChIInChI=1S/C19H17ClN2O2.C2H4O2.C2H6/c1-12-3-4-21-18(5-12)8-14-6-15-9-17(20)10-22-19(15)16(7-14)11-24-13(2)23;1-4-2-3;1-2/h3-7,9-10H,8,11H2,1-2H3;2H,1H3;1-2H3
InChIKeyOPAUCPRAHJIWQZ-UHFFFAOYSA-N
MW430.93 g/mol
LogP5.06
Rot. Bonds5

About [3-chloro-6-[(4-methyl-2-pyridinyl)methyl]quinolin-8-yl]methyl acetate;ethane;methyl formate

[3-chloro-6-[(4-methyl-2-pyridinyl)methyl]quinolin-8-yl]methyl acetate;ethane;methyl formate (PubChem CID 145222367) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is [3-chloro-6-[(4-methyl-2-pyridinyl)methyl]quinolin-8-yl]methyl acetate;ethane;methyl formate.

Molecular Properties

Compound Name[3-chloro-6-[(4-methyl-2-pyridinyl)methyl]quinolin-8-yl]methyl acetate;ethane;methyl formate
PubChem CID145222367
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name[3-chloro-6-[(4-methyl-2-pyridinyl)methyl]quinolin-8-yl]methyl acetate;ethane;methyl formate
SMILESCC.CC(=O)OCc1cc(Cc2cc(C)ccn2)cc2cc(Cl)cnc12.COC=O
InChIInChI=1S/C19H17ClN2O2.C2H4O2.C2H6/c1-12-3-4-21-18(5-12)8-14-6-15-9-17(20)10-22-19(15)16(7-14)11-24-13(2)23;1-4-2-3;1-2/h3-7,9-10H,8,11H2,1-2H3;2H,1H3;1-2H3
InChIKeyOPAUCPRAHJIWQZ-UHFFFAOYSA-N
XLogP5.06
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.93
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-6-[(4-methyl-2-pyridinyl)methyl]quinolin-8-yl]methyl acetate;ethane;methyl formate?
The IUPAC name of [3-chloro-6-[(4-methyl-2-pyridinyl)methyl]quinolin-8-yl]methyl acetate;ethane;methyl formate (CID 145222367) is [3-chloro-6-[(4-methyl-2-pyridinyl)methyl]quinolin-8-yl]methyl acetate;ethane;methyl formate.
What is the SMILES notation for [3-chloro-6-[(4-methyl-2-pyridinyl)methyl]quinolin-8-yl]methyl acetate;ethane;methyl formate?
The canonical SMILES for [3-chloro-6-[(4-methyl-2-pyridinyl)methyl]quinolin-8-yl]methyl acetate;ethane;methyl formate is CC.CC(=O)OCc1cc(Cc2cc(C)ccn2)cc2cc(Cl)cnc12.COC=O.
What is the InChIKey of [3-chloro-6-[(4-methyl-2-pyridinyl)methyl]quinolin-8-yl]methyl acetate;ethane;methyl formate?
The InChIKey is OPAUCPRAHJIWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2.C2H4O2.C2H6/c1-12-3-4-21-18(5-12)8-14-6-15-9-17(20)10-22-19(15)16(7-14)11-24-13(2)23;1-4-2-3;1-2/h3-7,9-10H,8,11H2,1-2H3;2H,1H3;1-2H3.
What are the key properties of [3-chloro-6-[(4-methyl-2-pyridinyl)methyl]quinolin-8-yl]methyl acetate;ethane;methyl formate?
[3-chloro-6-[(4-methyl-2-pyridinyl)methyl]quinolin-8-yl]methyl acetate;ethane;methyl formate has a molecular weight of 430.93 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-6-[(4-methyl-2-pyridinyl)methyl]quinolin-8-yl]methyl acetate;ethane;methyl formate is sourced from PubChem (CID 145222367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).