2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione

C29H28ClN5O3 — CID 155516131

IUPAC2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(N4CCN(CCO)CC4)ccc(c23)C(=O)N1CCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C29H28ClN5O3/c30-19-4-5-20-24(8-9-31-25(20)18-19)32-10-11-35-28(37)22-3-1-2-21-26(7-6-23(27(21)22)29(35)38)34-14-12-33(13-15-34)16-17-36/h1-9,18,36H,10-17H2,(H,31,32)
InChIKeySYMYUUQOJYIXBF-UHFFFAOYSA-N
MW530.03 g/mol
LogP3.86
Rot. Bonds7

About 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione

2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 155516131) has the molecular formula C29H28ClN5O3 and a molecular weight of 530.03 g/mol. Its IUPAC name is 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione
PubChem CID155516131
Molecular FormulaC29H28ClN5O3
Molecular Weight530.03 g/mol
Exact Mass529.19
IUPAC Name2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(N4CCN(CCO)CC4)ccc(c23)C(=O)N1CCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C29H28ClN5O3/c30-19-4-5-20-24(8-9-31-25(20)18-19)32-10-11-35-28(37)22-3-1-2-21-26(7-6-23(27(21)22)29(35)38)34-14-12-33(13-15-34)16-17-36/h1-9,18,36H,10-17H2,(H,31,32)
InChIKeySYMYUUQOJYIXBF-UHFFFAOYSA-N
XLogP3.86
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.03
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]acetamide
CID 44389722
N-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]acetamide
CID 44389770
Quinoline-6-carboxylic acid [1''-(4-chloro-benzyl)-[1,4'']bipiperidinyl-3-ylmethyl]-amide
CID 44399537
4-(2-chlorophenyl)-N-(2-hydroxyethyl)-5,7-dimethyl-6-(4-pyridyl)quinoline-2-carboxamide
CID 126593951
6-(4-Methylpiperazin-1-yl)-2-(8-methylquinolin-5-yl)benzo[de]isoquinoline-1,3-dione
CID 2193273
(3R)-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 10864277
N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 10875018
N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-fluorobenzamide
CID 10896185
N-(3-(4-(3-(7-chloroquinolin-4-ylamino)propyl)piperazin-1-yl)propyl)quinoline-4-carboxamide
CID 10951400
N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]naphthalene-1-carboxamide
CID 10973309
N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]benzamide
CID 10983484
4-chloro-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]benzamide
CID 11027492

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione (CID 155516131) is 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(N4CCN(CCO)CC4)ccc(c23)C(=O)N1CCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is SYMYUUQOJYIXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O3/c30-19-4-5-20-24(8-9-31-25(20)18-19)32-10-11-35-28(37)22-3-1-2-21-26(7-6-23(27(21)22)29(35)38)34-14-12-33(13-15-34)16-17-36/h1-9,18,36H,10-17H2,(H,31,32).
What are the key properties of 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione?
2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 530.03 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 155516131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).