3-(5-butan-2-yl-2-methoxyquinolin-7-yl)-2-methoxy-7-(2-methoxy-5-propan-2-ylquinolin-3-yl)-5-(2-methylpropyl)quinoline

C41H45N3O3 — CID 52949677

IUPAC3-(5-butan-2-yl-2-methoxyquinolin-7-yl)-2-methoxy-7-(2-methoxy-5-propan-2-ylquinolin-3-yl)-5-(2-methylpropyl)quinoline
SMILESCCC(C)c1cc(-c2cc3c(CC(C)C)cc(-c4cc5c(C(C)C)cccc5nc4OC)cc3nc2OC)cc2nc(OC)ccc12
InChIInChI=1S/C41H45N3O3/c1-10-25(6)31-18-28(20-37-30(31)14-15-39(42-37)45-7)33-21-32-26(16-23(2)3)17-27(19-38(32)44-41(33)47-9)34-22-35-29(24(4)5)12-11-13-36(35)43-40(34)46-8/h11-15,17-25H,10,16H2,1-9H3
InChIKeyCIGZJTJSUNJUNI-UHFFFAOYSA-N
MW627.83 g/mol
LogP10.53
Rot. Bonds10

About 3-(5-butan-2-yl-2-methoxyquinolin-7-yl)-2-methoxy-7-(2-methoxy-5-propan-2-ylquinolin-3-yl)-5-(2-methylpropyl)quinoline

3-(5-butan-2-yl-2-methoxyquinolin-7-yl)-2-methoxy-7-(2-methoxy-5-propan-2-ylquinolin-3-yl)-5-(2-methylpropyl)quinoline (PubChem CID 52949677) has the molecular formula C41H45N3O3 and a molecular weight of 627.83 g/mol. Its IUPAC name is 3-(5-butan-2-yl-2-methoxyquinolin-7-yl)-2-methoxy-7-(2-methoxy-5-propan-2-ylquinolin-3-yl)-5-(2-methylpropyl)quinoline.

Molecular Properties

Compound Name3-(5-butan-2-yl-2-methoxyquinolin-7-yl)-2-methoxy-7-(2-methoxy-5-propan-2-ylquinolin-3-yl)-5-(2-methylpropyl)quinoline
PubChem CID52949677
Molecular FormulaC41H45N3O3
Molecular Weight627.83 g/mol
Exact Mass627.35
IUPAC Name3-(5-butan-2-yl-2-methoxyquinolin-7-yl)-2-methoxy-7-(2-methoxy-5-propan-2-ylquinolin-3-yl)-5-(2-methylpropyl)quinoline
SMILESCCC(C)c1cc(-c2cc3c(CC(C)C)cc(-c4cc5c(C(C)C)cccc5nc4OC)cc3nc2OC)cc2nc(OC)ccc12
InChIInChI=1S/C41H45N3O3/c1-10-25(6)31-18-28(20-37-30(31)14-15-39(42-37)45-7)33-21-32-26(16-23(2)3)17-27(19-38(32)44-41(33)47-9)34-22-35-29(24(4)5)12-11-13-36(35)43-40(34)46-8/h11-15,17-25H,10,16H2,1-9H3
InChIKeyCIGZJTJSUNJUNI-UHFFFAOYSA-N
XLogP10.53
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.83
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-butan-2-yl-2-methoxyquinolin-7-yl)-2-methoxy-7-(2-methoxy-5-propan-2-ylquinolin-3-yl)-5-(2-methylpropyl)quinoline?
The IUPAC name of 3-(5-butan-2-yl-2-methoxyquinolin-7-yl)-2-methoxy-7-(2-methoxy-5-propan-2-ylquinolin-3-yl)-5-(2-methylpropyl)quinoline (CID 52949677) is 3-(5-butan-2-yl-2-methoxyquinolin-7-yl)-2-methoxy-7-(2-methoxy-5-propan-2-ylquinolin-3-yl)-5-(2-methylpropyl)quinoline.
What is the SMILES notation for 3-(5-butan-2-yl-2-methoxyquinolin-7-yl)-2-methoxy-7-(2-methoxy-5-propan-2-ylquinolin-3-yl)-5-(2-methylpropyl)quinoline?
The canonical SMILES for 3-(5-butan-2-yl-2-methoxyquinolin-7-yl)-2-methoxy-7-(2-methoxy-5-propan-2-ylquinolin-3-yl)-5-(2-methylpropyl)quinoline is CCC(C)c1cc(-c2cc3c(CC(C)C)cc(-c4cc5c(C(C)C)cccc5nc4OC)cc3nc2OC)cc2nc(OC)ccc12.
What is the InChIKey of 3-(5-butan-2-yl-2-methoxyquinolin-7-yl)-2-methoxy-7-(2-methoxy-5-propan-2-ylquinolin-3-yl)-5-(2-methylpropyl)quinoline?
The InChIKey is CIGZJTJSUNJUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N3O3/c1-10-25(6)31-18-28(20-37-30(31)14-15-39(42-37)45-7)33-21-32-26(16-23(2)3)17-27(19-38(32)44-41(33)47-9)34-22-35-29(24(4)5)12-11-13-36(35)43-40(34)46-8/h11-15,17-25H,10,16H2,1-9H3.
What are the key properties of 3-(5-butan-2-yl-2-methoxyquinolin-7-yl)-2-methoxy-7-(2-methoxy-5-propan-2-ylquinolin-3-yl)-5-(2-methylpropyl)quinoline?
3-(5-butan-2-yl-2-methoxyquinolin-7-yl)-2-methoxy-7-(2-methoxy-5-propan-2-ylquinolin-3-yl)-5-(2-methylpropyl)quinoline has a molecular weight of 627.83 g/mol, XLogP of 10.53, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-butan-2-yl-2-methoxyquinolin-7-yl)-2-methoxy-7-(2-methoxy-5-propan-2-ylquinolin-3-yl)-5-(2-methylpropyl)quinoline is sourced from PubChem (CID 52949677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).