6-[(1-butylpiperidin-4-yl)methoxy]-10-chloro-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline

C23H32ClN3O — CID 10157917

IUPAC6-[(1-butylpiperidin-4-yl)methoxy]-10-chloro-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline
SMILESCCCCN1CCC(COc2nc3ccc(Cl)cc3c3c2CCCCN3)CC1
InChIInChI=1S/C23H32ClN3O/c1-2-3-12-27-13-9-17(10-14-27)16-28-23-19-6-4-5-11-25-22(19)20-15-18(24)7-8-21(20)26-23/h7-8,15,17,25H,2-6,9-14,16H2,1H3
InChIKeyIMGMVPDGFMNZGA-UHFFFAOYSA-N
MW401.98 g/mol
LogP5.53
Rot. Bonds6

About 6-[(1-butylpiperidin-4-yl)methoxy]-10-chloro-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline

6-[(1-butylpiperidin-4-yl)methoxy]-10-chloro-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline (PubChem CID 10157917) has the molecular formula C23H32ClN3O and a molecular weight of 401.98 g/mol. Its IUPAC name is 6-[(1-butylpiperidin-4-yl)methoxy]-10-chloro-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline.

Molecular Properties

Compound Name6-[(1-butylpiperidin-4-yl)methoxy]-10-chloro-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline
PubChem CID10157917
Molecular FormulaC23H32ClN3O
Molecular Weight401.98 g/mol
Exact Mass401.22
IUPAC Name6-[(1-butylpiperidin-4-yl)methoxy]-10-chloro-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline
SMILESCCCCN1CCC(COc2nc3ccc(Cl)cc3c3c2CCCCN3)CC1
InChIInChI=1S/C23H32ClN3O/c1-2-3-12-27-13-9-17(10-14-27)16-28-23-19-6-4-5-11-25-22(19)20-15-18(24)7-8-21(20)26-23/h7-8,15,17,25H,2-6,9-14,16H2,1H3
InChIKeyIMGMVPDGFMNZGA-UHFFFAOYSA-N
XLogP5.53
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.98
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-butylpiperidin-4-yl)methoxy]-10-chloro-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline?
The IUPAC name of 6-[(1-butylpiperidin-4-yl)methoxy]-10-chloro-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline (CID 10157917) is 6-[(1-butylpiperidin-4-yl)methoxy]-10-chloro-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline.
What is the SMILES notation for 6-[(1-butylpiperidin-4-yl)methoxy]-10-chloro-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline?
The canonical SMILES for 6-[(1-butylpiperidin-4-yl)methoxy]-10-chloro-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline is CCCCN1CCC(COc2nc3ccc(Cl)cc3c3c2CCCCN3)CC1.
What is the InChIKey of 6-[(1-butylpiperidin-4-yl)methoxy]-10-chloro-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline?
The InChIKey is IMGMVPDGFMNZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN3O/c1-2-3-12-27-13-9-17(10-14-27)16-28-23-19-6-4-5-11-25-22(19)20-15-18(24)7-8-21(20)26-23/h7-8,15,17,25H,2-6,9-14,16H2,1H3.
What are the key properties of 6-[(1-butylpiperidin-4-yl)methoxy]-10-chloro-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline?
6-[(1-butylpiperidin-4-yl)methoxy]-10-chloro-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline has a molecular weight of 401.98 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-butylpiperidin-4-yl)methoxy]-10-chloro-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline is sourced from PubChem (CID 10157917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).