N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C30H38ClN5O — CID 10875018

IUPACN-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESO=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)C1CCc2ccccc2C1
InChIInChI=1S/C30H38ClN5O/c31-26-9-10-27-28(11-14-33-29(27)22-26)32-12-3-15-35-17-19-36(20-18-35)16-4-13-34-30(37)25-8-7-23-5-1-2-6-24(23)21-25/h1-2,5-6,9-11,14,22,25H,3-4,7-8,12-13,15-21H2,(H,32,33)(H,34,37)
InChIKeyGKTORSSXCLMQSU-UHFFFAOYSA-N
MW520.12 g/mol
LogP4.62
Rot. Bonds10

About N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 10875018) has the molecular formula C30H38ClN5O and a molecular weight of 520.12 g/mol. Its IUPAC name is N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
PubChem CID10875018
Molecular FormulaC30H38ClN5O
Molecular Weight520.12 g/mol
Exact Mass519.28
IUPAC NameN-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESO=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)C1CCc2ccccc2C1
InChIInChI=1S/C30H38ClN5O/c31-26-9-10-27-28(11-14-33-29(27)22-26)32-12-3-15-35-17-19-36(20-18-35)16-4-13-34-30(37)25-8-7-23-5-1-2-6-24(23)21-25/h1-2,5-6,9-11,14,22,25H,3-4,7-8,12-13,15-21H2,(H,32,33)(H,34,37)
InChIKeyGKTORSSXCLMQSU-UHFFFAOYSA-N
XLogP4.62
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.12
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 10875018) is N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is O=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)C1CCc2ccccc2C1.
What is the InChIKey of N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The InChIKey is GKTORSSXCLMQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O/c31-26-9-10-27-28(11-14-33-29(27)22-26)32-12-3-15-35-17-19-36(20-18-35)16-4-13-34-30(37)25-8-7-23-5-1-2-6-24(23)21-25/h1-2,5-6,9-11,14,22,25H,3-4,7-8,12-13,15-21H2,(H,32,33)(H,34,37).
What are the key properties of N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 520.12 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 10875018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).