2-[8-[(7-chloroquinolin-4-yl)amino]octyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione

C34H37ClN4O2 — CID 155536660

IUPAC2-[8-[(7-chloroquinolin-4-yl)amino]octyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCCCCCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C34H37ClN4O2/c35-24-13-14-25-29(17-19-37-30(25)23-24)36-18-6-3-1-2-4-9-22-39-33(40)27-12-10-11-26-31(38-20-7-5-8-21-38)16-15-28(32(26)27)34(39)41/h10-17,19,23H,1-9,18,20-22H2,(H,36,37)
InChIKeyNPRHSEWEYWEQCV-UHFFFAOYSA-N
MW569.15 g/mol
LogP8.08
Rot. Bonds11

About 2-[8-[(7-chloroquinolin-4-yl)amino]octyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione

2-[8-[(7-chloroquinolin-4-yl)amino]octyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 155536660) has the molecular formula C34H37ClN4O2 and a molecular weight of 569.15 g/mol. Its IUPAC name is 2-[8-[(7-chloroquinolin-4-yl)amino]octyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[8-[(7-chloroquinolin-4-yl)amino]octyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID155536660
Molecular FormulaC34H37ClN4O2
Molecular Weight569.15 g/mol
Exact Mass568.26
IUPAC Name2-[8-[(7-chloroquinolin-4-yl)amino]octyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCCCCCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C34H37ClN4O2/c35-24-13-14-25-29(17-19-37-30(25)23-24)36-18-6-3-1-2-4-9-22-39-33(40)27-12-10-11-26-31(38-20-7-5-8-21-38)16-15-28(32(26)27)34(39)41/h10-17,19,23H,1-9,18,20-22H2,(H,36,37)
InChIKeyNPRHSEWEYWEQCV-UHFFFAOYSA-N
XLogP8.08
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.15
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(7-chloroquinolin-4-yl)amino]octyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[8-[(7-chloroquinolin-4-yl)amino]octyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione (CID 155536660) is 2-[8-[(7-chloroquinolin-4-yl)amino]octyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[8-[(7-chloroquinolin-4-yl)amino]octyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[8-[(7-chloroquinolin-4-yl)amino]octyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCCCCCCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-[8-[(7-chloroquinolin-4-yl)amino]octyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is NPRHSEWEYWEQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN4O2/c35-24-13-14-25-29(17-19-37-30(25)23-24)36-18-6-3-1-2-4-9-22-39-33(40)27-12-10-11-26-31(38-20-7-5-8-21-38)16-15-28(32(26)27)34(39)41/h10-17,19,23H,1-9,18,20-22H2,(H,36,37).
What are the key properties of 2-[8-[(7-chloroquinolin-4-yl)amino]octyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
2-[8-[(7-chloroquinolin-4-yl)amino]octyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 569.15 g/mol, XLogP of 8.08, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(7-chloroquinolin-4-yl)amino]octyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 155536660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).