N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide

C29H33ClN6O — CID 10951400

IUPACN-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide
SMILESO=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)c1ccnc2ccccc12
InChIInChI=1S/C29H33ClN6O/c30-22-7-8-25-27(10-14-33-28(25)21-22)31-11-3-15-35-17-19-36(20-18-35)16-4-12-34-29(37)24-9-13-32-26-6-2-1-5-23(24)26/h1-2,5-10,13-14,21H,3-4,11-12,15-20H2,(H,31,33)(H,34,37)
InChIKeyGEGPJSDDNDJWQA-UHFFFAOYSA-N
MW517.08 g/mol
LogP4.68
Rot. Bonds10

About N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide

N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide (PubChem CID 10951400) has the molecular formula C29H33ClN6O and a molecular weight of 517.08 g/mol. Its IUPAC name is N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide
PubChem CID10951400
Molecular FormulaC29H33ClN6O
Molecular Weight517.08 g/mol
Exact Mass516.24
IUPAC NameN-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide
SMILESO=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)c1ccnc2ccccc12
InChIInChI=1S/C29H33ClN6O/c30-22-7-8-25-27(10-14-33-28(25)21-22)31-11-3-15-35-17-19-36(20-18-35)16-4-12-34-29(37)24-9-13-32-26-6-2-1-5-23(24)26/h1-2,5-10,13-14,21H,3-4,11-12,15-20H2,(H,31,33)(H,34,37)
InChIKeyGEGPJSDDNDJWQA-UHFFFAOYSA-N
XLogP4.68
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.08
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide?
The IUPAC name of N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide (CID 10951400) is N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide?
The canonical SMILES for N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide is O=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)c1ccnc2ccccc12.
What is the InChIKey of N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide?
The InChIKey is GEGPJSDDNDJWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O/c30-22-7-8-25-27(10-14-33-28(25)21-22)31-11-3-15-35-17-19-36(20-18-35)16-4-12-34-29(37)24-9-13-32-26-6-2-1-5-23(24)26/h1-2,5-10,13-14,21H,3-4,11-12,15-20H2,(H,31,33)(H,34,37).
What are the key properties of N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide?
N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide has a molecular weight of 517.08 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide is sourced from PubChem (CID 10951400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).