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

C29H27ClN4O2 — CID 155559687

IUPAC2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C29H27ClN4O2/c30-19-8-9-20-24(12-14-32-25(20)18-19)31-13-5-17-34-28(35)22-7-4-6-21-26(33-15-2-1-3-16-33)11-10-23(27(21)22)29(34)36/h4,6-12,14,18H,1-3,5,13,15-17H2,(H,31,32)
InChIKeyMDPANULHSQZKCT-UHFFFAOYSA-N
MW499.01 g/mol
LogP6.13
Rot. Bonds6

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

2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 155559687) has the molecular formula C29H27ClN4O2 and a molecular weight of 499.01 g/mol. Its IUPAC name is 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID155559687
Molecular FormulaC29H27ClN4O2
Molecular Weight499.01 g/mol
Exact Mass498.18
IUPAC Name2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C29H27ClN4O2/c30-19-8-9-20-24(12-14-32-25(20)18-19)31-13-5-17-34-28(35)22-7-4-6-21-26(33-15-2-1-3-16-33)11-10-23(27(21)22)29(34)36/h4,6-12,14,18H,1-3,5,13,15-17H2,(H,31,32)
InChIKeyMDPANULHSQZKCT-UHFFFAOYSA-N
XLogP6.13
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 56.13
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-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione (CID 155559687) is 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is MDPANULHSQZKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O2/c30-19-8-9-20-24(12-14-32-25(20)18-19)31-13-5-17-34-28(35)22-7-4-6-21-26(33-15-2-1-3-16-33)11-10-23(27(21)22)29(34)36/h4,6-12,14,18H,1-3,5,13,15-17H2,(H,31,32).
What are the key properties of 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 499.01 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 155559687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).