N-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine

C27H44ClN5 — CID 10096425

IUPACN-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
SMILESCC(C)CN(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)CC(C)C
InChIInChI=1S/C27H44ClN5/c1-22(2)20-33(21-23(3)4)14-6-13-32-17-15-31(16-18-32)12-5-10-29-26-9-11-30-27-19-24(28)7-8-25(26)27/h7-9,11,19,22-23H,5-6,10,12-18,20-21H2,1-4H3,(H,29,30)
InChIKeyRTSKTPQYRVOCCD-UHFFFAOYSA-N
MW474.14 g/mol
LogP5.31
Rot. Bonds13

About N-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine

N-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine (PubChem CID 10096425) has the molecular formula C27H44ClN5 and a molecular weight of 474.14 g/mol. Its IUPAC name is N-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
PubChem CID10096425
Molecular FormulaC27H44ClN5
Molecular Weight474.14 g/mol
Exact Mass473.33
IUPAC NameN-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
SMILESCC(C)CN(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)CC(C)C
InChIInChI=1S/C27H44ClN5/c1-22(2)20-33(21-23(3)4)14-6-13-32-17-15-31(16-18-32)12-5-10-29-26-9-11-30-27-19-24(28)7-8-25(26)27/h7-9,11,19,22-23H,5-6,10,12-18,20-21H2,1-4H3,(H,29,30)
InChIKeyRTSKTPQYRVOCCD-UHFFFAOYSA-N
XLogP5.31
TPSA34.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.14
LogP ≤ 55.31
H-Bond Donors ≤ 51
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-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine (CID 10096425) is N-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine is CC(C)CN(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)CC(C)C.
What is the InChIKey of N-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
The InChIKey is RTSKTPQYRVOCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44ClN5/c1-22(2)20-33(21-23(3)4)14-6-13-32-17-15-31(16-18-32)12-5-10-29-26-9-11-30-27-19-24(28)7-8-25(26)27/h7-9,11,19,22-23H,5-6,10,12-18,20-21H2,1-4H3,(H,29,30).
What are the key properties of N-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
N-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine has a molecular weight of 474.14 g/mol, XLogP of 5.31, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 10096425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).