N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-9H-xanthene-9-carboxamide

C33H36ClN5O2 — CID 11849452

IUPACN-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-9H-xanthene-9-carboxamide
SMILESO=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C33H36ClN5O2/c34-24-11-12-25-28(13-16-36-29(25)23-24)35-14-5-17-38-19-21-39(22-20-38)18-6-15-37-33(40)32-26-7-1-3-9-30(26)41-31-10-4-2-8-27(31)32/h1-4,7-13,16,23,32H,5-6,14-15,17-22H2,(H,35,36)(H,37,40)
InChIKeyWCIYEZZYWXTQFQ-UHFFFAOYSA-N
MW570.14 g/mol
LogP5.75
Rot. Bonds10

About N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-9H-xanthene-9-carboxamide

N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-9H-xanthene-9-carboxamide (PubChem CID 11849452) has the molecular formula C33H36ClN5O2 and a molecular weight of 570.14 g/mol. Its IUPAC name is N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-9H-xanthene-9-carboxamide
PubChem CID11849452
Molecular FormulaC33H36ClN5O2
Molecular Weight570.14 g/mol
Exact Mass569.26
IUPAC NameN-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-9H-xanthene-9-carboxamide
SMILESO=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C33H36ClN5O2/c34-24-11-12-25-28(13-16-36-29(25)23-24)35-14-5-17-38-19-21-39(22-20-38)18-6-15-37-33(40)32-26-7-1-3-9-30(26)41-31-10-4-2-8-27(31)32/h1-4,7-13,16,23,32H,5-6,14-15,17-22H2,(H,35,36)(H,37,40)
InChIKeyWCIYEZZYWXTQFQ-UHFFFAOYSA-N
XLogP5.75
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.14
LogP ≤ 55.75
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]-9H-xanthene-9-carboxamide?
The IUPAC name of N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-9H-xanthene-9-carboxamide (CID 11849452) is N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-9H-xanthene-9-carboxamide is O=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-9H-xanthene-9-carboxamide?
The InChIKey is WCIYEZZYWXTQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN5O2/c34-24-11-12-25-28(13-16-36-29(25)23-24)35-14-5-17-38-19-21-39(22-20-38)18-6-15-37-33(40)32-26-7-1-3-9-30(26)41-31-10-4-2-8-27(31)32/h1-4,7-13,16,23,32H,5-6,14-15,17-22H2,(H,35,36)(H,37,40).
What are the key properties of N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-9H-xanthene-9-carboxamide?
N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-9H-xanthene-9-carboxamide has a molecular weight of 570.14 g/mol, XLogP of 5.75, 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]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 11849452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).