N-[2-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]ethyl]-7-chloroquinolin-4-amine

C30H31ClN6O4 — CID 58476735

IUPACN-[2-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]ethyl]-7-chloroquinolin-4-amine
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccc([N+](=O)[O-])cc2)C2CCN(CCNc3ccnc4cc(Cl)ccc34)CC2)cc1
InChIInChI=1S/C30H31ClN6O4/c31-24-5-10-28-29(11-14-32-30(28)19-24)33-15-18-34-16-12-25(13-17-34)35(20-22-1-6-26(7-2-22)36(38)39)21-23-3-8-27(9-4-23)37(40)41/h1-11,14,19,25H,12-13,15-18,20-21H2,(H,32,33)
InChIKeyJVPGALWZRAHPAQ-UHFFFAOYSA-N
MW575.07 g/mol
LogP6.28
Rot. Bonds11

About N-[2-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]ethyl]-7-chloroquinolin-4-amine

N-[2-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]ethyl]-7-chloroquinolin-4-amine (PubChem CID 58476735) has the molecular formula C30H31ClN6O4 and a molecular weight of 575.07 g/mol. Its IUPAC name is N-[2-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]ethyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[2-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]ethyl]-7-chloroquinolin-4-amine
PubChem CID58476735
Molecular FormulaC30H31ClN6O4
Molecular Weight575.07 g/mol
Exact Mass574.21
IUPAC NameN-[2-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]ethyl]-7-chloroquinolin-4-amine
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccc([N+](=O)[O-])cc2)C2CCN(CCNc3ccnc4cc(Cl)ccc34)CC2)cc1
InChIInChI=1S/C30H31ClN6O4/c31-24-5-10-28-29(11-14-32-30(28)19-24)33-15-18-34-16-12-25(13-17-34)35(20-22-1-6-26(7-2-22)36(38)39)21-23-3-8-27(9-4-23)37(40)41/h1-11,14,19,25H,12-13,15-18,20-21H2,(H,32,33)
InChIKeyJVPGALWZRAHPAQ-UHFFFAOYSA-N
XLogP6.28
TPSA117.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.07
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[2-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]ethyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[2-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]ethyl]-7-chloroquinolin-4-amine (CID 58476735) is N-[2-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]ethyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[2-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]ethyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[2-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]ethyl]-7-chloroquinolin-4-amine is O=[N+]([O-])c1ccc(CN(Cc2ccc([N+](=O)[O-])cc2)C2CCN(CCNc3ccnc4cc(Cl)ccc34)CC2)cc1.
What is the InChIKey of N-[2-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]ethyl]-7-chloroquinolin-4-amine?
The InChIKey is JVPGALWZRAHPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O4/c31-24-5-10-28-29(11-14-32-30(28)19-24)33-15-18-34-16-12-25(13-17-34)35(20-22-1-6-26(7-2-22)36(38)39)21-23-3-8-27(9-4-23)37(40)41/h1-11,14,19,25H,12-13,15-18,20-21H2,(H,32,33).
What are the key properties of N-[2-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]ethyl]-7-chloroquinolin-4-amine?
N-[2-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]ethyl]-7-chloroquinolin-4-amine has a molecular weight of 575.07 g/mol, XLogP of 6.28, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[bis[(4-nitrophenyl)methyl]amino]piperidin-1-yl]ethyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 58476735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).