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

C33H38ClN7O4 — CID 10875927

IUPACN-[3-[4-[3-[bis[(4-nitrophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
SMILESO=[N+]([O-])c1ccc(CN(CCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C33H38ClN7O4/c34-28-7-12-31-32(13-15-36-33(31)23-28)35-14-1-16-37-19-21-38(22-20-37)17-2-18-39(24-26-3-8-29(9-4-26)40(42)43)25-27-5-10-30(11-6-27)41(44)45/h3-13,15,23H,1-2,14,16-22,24-25H2,(H,35,36)
InChIKeyHBWLGXCUQGWCGR-UHFFFAOYSA-N
MW632.17 g/mol
LogP6.22
Rot. Bonds15

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

N-[3-[4-[3-[bis[(4-nitrophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine (PubChem CID 10875927) has the molecular formula C33H38ClN7O4 and a molecular weight of 632.17 g/mol. Its IUPAC name is N-[3-[4-[3-[bis[(4-nitrophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[3-[4-[3-[bis[(4-nitrophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
PubChem CID10875927
Molecular FormulaC33H38ClN7O4
Molecular Weight632.17 g/mol
Exact Mass631.27
IUPAC NameN-[3-[4-[3-[bis[(4-nitrophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
SMILESO=[N+]([O-])c1ccc(CN(CCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C33H38ClN7O4/c34-28-7-12-31-32(13-15-36-33(31)23-28)35-14-1-16-37-19-21-38(22-20-37)17-2-18-39(24-26-3-8-29(9-4-26)40(42)43)25-27-5-10-30(11-6-27)41(44)45/h3-13,15,23H,1-2,14,16-22,24-25H2,(H,35,36)
InChIKeyHBWLGXCUQGWCGR-UHFFFAOYSA-N
XLogP6.22
TPSA120.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.17
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-[bis[(4-nitrophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[3-[4-[3-[bis[(4-nitrophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine (CID 10875927) is N-[3-[4-[3-[bis[(4-nitrophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[3-[4-[3-[bis[(4-nitrophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[3-[4-[3-[bis[(4-nitrophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine is O=[N+]([O-])c1ccc(CN(CCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[3-[4-[3-[bis[(4-nitrophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
The InChIKey is HBWLGXCUQGWCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN7O4/c34-28-7-12-31-32(13-15-36-33(31)23-28)35-14-1-16-37-19-21-38(22-20-37)17-2-18-39(24-26-3-8-29(9-4-26)40(42)43)25-27-5-10-30(11-6-27)41(44)45/h3-13,15,23H,1-2,14,16-22,24-25H2,(H,35,36).
What are the key properties of N-[3-[4-[3-[bis[(4-nitrophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
N-[3-[4-[3-[bis[(4-nitrophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine has a molecular weight of 632.17 g/mol, XLogP of 6.22, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-[bis[(4-nitrophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 10875927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).