(1-methylimidazol-4-yl)-[4-(quinolin-3-ylmethyl)azepan-1-yl]methanone

C21H24N4O — CID 110098870

IUPAC(1-methylimidazol-4-yl)-[4-(quinolin-3-ylmethyl)azepan-1-yl]methanone
SMILESCn1cnc(C(=O)N2CCCC(Cc3cnc4ccccc4c3)CC2)c1
InChIInChI=1S/C21H24N4O/c1-24-14-20(23-15-24)21(26)25-9-4-5-16(8-10-25)11-17-12-18-6-2-3-7-19(18)22-13-17/h2-3,6-7,12-16H,4-5,8-11H2,1H3
InChIKeyBTWXDGKZJPUNRA-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.45
Rot. Bonds3

About (1-methylimidazol-4-yl)-[4-(quinolin-3-ylmethyl)azepan-1-yl]methanone

(1-methylimidazol-4-yl)-[4-(quinolin-3-ylmethyl)azepan-1-yl]methanone (PubChem CID 110098870) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is (1-methylimidazol-4-yl)-[4-(quinolin-3-ylmethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(1-methylimidazol-4-yl)-[4-(quinolin-3-ylmethyl)azepan-1-yl]methanone
PubChem CID110098870
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name(1-methylimidazol-4-yl)-[4-(quinolin-3-ylmethyl)azepan-1-yl]methanone
SMILESCn1cnc(C(=O)N2CCCC(Cc3cnc4ccccc4c3)CC2)c1
InChIInChI=1S/C21H24N4O/c1-24-14-20(23-15-24)21(26)25-9-4-5-16(8-10-25)11-17-12-18-6-2-3-7-19(18)22-13-17/h2-3,6-7,12-16H,4-5,8-11H2,1H3
InChIKeyBTWXDGKZJPUNRA-UHFFFAOYSA-N
XLogP3.45
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-4-yl)-[4-(quinolin-3-ylmethyl)azepan-1-yl]methanone?
The IUPAC name of (1-methylimidazol-4-yl)-[4-(quinolin-3-ylmethyl)azepan-1-yl]methanone (CID 110098870) is (1-methylimidazol-4-yl)-[4-(quinolin-3-ylmethyl)azepan-1-yl]methanone.
What is the SMILES notation for (1-methylimidazol-4-yl)-[4-(quinolin-3-ylmethyl)azepan-1-yl]methanone?
The canonical SMILES for (1-methylimidazol-4-yl)-[4-(quinolin-3-ylmethyl)azepan-1-yl]methanone is Cn1cnc(C(=O)N2CCCC(Cc3cnc4ccccc4c3)CC2)c1.
What is the InChIKey of (1-methylimidazol-4-yl)-[4-(quinolin-3-ylmethyl)azepan-1-yl]methanone?
The InChIKey is BTWXDGKZJPUNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-24-14-20(23-15-24)21(26)25-9-4-5-16(8-10-25)11-17-12-18-6-2-3-7-19(18)22-13-17/h2-3,6-7,12-16H,4-5,8-11H2,1H3.
What are the key properties of (1-methylimidazol-4-yl)-[4-(quinolin-3-ylmethyl)azepan-1-yl]methanone?
(1-methylimidazol-4-yl)-[4-(quinolin-3-ylmethyl)azepan-1-yl]methanone has a molecular weight of 348.45 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-4-yl)-[4-(quinolin-3-ylmethyl)azepan-1-yl]methanone is sourced from PubChem (CID 110098870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).