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

C31H33ClN6O4 — CID 58476730

IUPACN-[3-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccc([N+](=O)[O-])cc2)C2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1
InChIInChI=1S/C31H33ClN6O4/c32-25-6-11-29-30(12-16-34-31(29)20-25)33-15-1-17-35-18-13-26(14-19-35)36(21-23-2-7-27(8-3-23)37(39)40)22-24-4-9-28(10-5-24)38(41)42/h2-12,16,20,26H,1,13-15,17-19,21-22H2,(H,33,34)
InChIKeyNHBZMXHSQZBEAT-UHFFFAOYSA-N
MW589.10 g/mol
LogP6.67
Rot. Bonds12

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

N-[3-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine (PubChem CID 58476730) has the molecular formula C31H33ClN6O4 and a molecular weight of 589.10 g/mol. Its IUPAC name is N-[3-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[3-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine
PubChem CID58476730
Molecular FormulaC31H33ClN6O4
Molecular Weight589.10 g/mol
Exact Mass588.23
IUPAC NameN-[3-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccc([N+](=O)[O-])cc2)C2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1
InChIInChI=1S/C31H33ClN6O4/c32-25-6-11-29-30(12-16-34-31(29)20-25)33-15-1-17-35-18-13-26(14-19-35)36(21-23-2-7-27(8-3-23)37(39)40)22-24-4-9-28(10-5-24)38(41)42/h2-12,16,20,26H,1,13-15,17-19,21-22H2,(H,33,34)
InChIKeyNHBZMXHSQZBEAT-UHFFFAOYSA-N
XLogP6.67
TPSA117.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.10
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[3-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine (CID 58476730) is N-[3-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[3-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[3-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine is O=[N+]([O-])c1ccc(CN(Cc2ccc([N+](=O)[O-])cc2)C2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1.
What is the InChIKey of N-[3-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine?
The InChIKey is NHBZMXHSQZBEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O4/c32-25-6-11-29-30(12-16-34-31(29)20-25)33-15-1-17-35-18-13-26(14-19-35)36(21-23-2-7-27(8-3-23)37(39)40)22-24-4-9-28(10-5-24)38(41)42/h2-12,16,20,26H,1,13-15,17-19,21-22H2,(H,33,34).
What are the key properties of N-[3-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine?
N-[3-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine has a molecular weight of 589.10 g/mol, XLogP of 6.67, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 58476730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).