2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazin-1-yl)methyl]-7-methylquinoline

C25H31N3O2 — CID 70754428

IUPAC2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazin-1-yl)methyl]-7-methylquinoline
SMILESCCN1CCN(Cc2cc3ccc(C)cc3nc2-c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C25H31N3O2/c1-5-27-10-12-28(13-11-27)17-21-15-19-7-6-18(2)14-22(19)26-25(21)20-8-9-23(29-3)24(16-20)30-4/h6-9,14-16H,5,10-13,17H2,1-4H3
InChIKeyHXXJHEMTPJAMLR-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.36
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazin-1-yl)methyl]-7-methylquinoline

2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazin-1-yl)methyl]-7-methylquinoline (PubChem CID 70754428) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazin-1-yl)methyl]-7-methylquinoline.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazin-1-yl)methyl]-7-methylquinoline
PubChem CID70754428
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazin-1-yl)methyl]-7-methylquinoline
SMILESCCN1CCN(Cc2cc3ccc(C)cc3nc2-c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C25H31N3O2/c1-5-27-10-12-28(13-11-27)17-21-15-19-7-6-18(2)14-22(19)26-25(21)20-8-9-23(29-3)24(16-20)30-4/h6-9,14-16H,5,10-13,17H2,1-4H3
InChIKeyHXXJHEMTPJAMLR-UHFFFAOYSA-N
XLogP4.36
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazin-1-yl)methyl]-7-methylquinoline?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazin-1-yl)methyl]-7-methylquinoline (CID 70754428) is 2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazin-1-yl)methyl]-7-methylquinoline.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazin-1-yl)methyl]-7-methylquinoline?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazin-1-yl)methyl]-7-methylquinoline is CCN1CCN(Cc2cc3ccc(C)cc3nc2-c2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazin-1-yl)methyl]-7-methylquinoline?
The InChIKey is HXXJHEMTPJAMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-5-27-10-12-28(13-11-27)17-21-15-19-7-6-18(2)14-22(19)26-25(21)20-8-9-23(29-3)24(16-20)30-4/h6-9,14-16H,5,10-13,17H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazin-1-yl)methyl]-7-methylquinoline?
2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazin-1-yl)methyl]-7-methylquinoline has a molecular weight of 405.54 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazin-1-yl)methyl]-7-methylquinoline is sourced from PubChem (CID 70754428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).