4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carboximidamide

C28H27Cl2N5O — CID 118323955

IUPAC4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC(Nc2cc(=O)[nH]c3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C28H27Cl2N5O/c29-20-6-1-17(2-7-20)27(18-3-8-21(30)9-4-18)19-5-10-24-23(15-19)25(16-26(36)34-24)33-22-11-13-35(14-12-22)28(31)32/h1-10,15-16,22,27H,11-14H2,(H3,31,32)(H2,33,34,36)
InChIKeyNSUBVFCNRWXFPF-UHFFFAOYSA-N
MW520.46 g/mol
LogP5.78
Rot. Bonds5

About 4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carboximidamide

4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carboximidamide (PubChem CID 118323955) has the molecular formula C28H27Cl2N5O and a molecular weight of 520.46 g/mol. Its IUPAC name is 4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carboximidamide.

Molecular Properties

Compound Name4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carboximidamide
PubChem CID118323955
Molecular FormulaC28H27Cl2N5O
Molecular Weight520.46 g/mol
Exact Mass519.16
IUPAC Name4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC(Nc2cc(=O)[nH]c3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C28H27Cl2N5O/c29-20-6-1-17(2-7-20)27(18-3-8-21(30)9-4-18)19-5-10-24-23(15-19)25(16-26(36)34-24)33-22-11-13-35(14-12-22)28(31)32/h1-10,15-16,22,27H,11-14H2,(H3,31,32)(H2,33,34,36)
InChIKeyNSUBVFCNRWXFPF-UHFFFAOYSA-N
XLogP5.78
TPSA98.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.46
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carboximidamide?
The IUPAC name of 4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carboximidamide (CID 118323955) is 4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carboximidamide.
What is the SMILES notation for 4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carboximidamide?
The canonical SMILES for 4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carboximidamide is [H]/N=C(\N)N1CCC(Nc2cc(=O)[nH]c3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of 4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carboximidamide?
The InChIKey is NSUBVFCNRWXFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N5O/c29-20-6-1-17(2-7-20)27(18-3-8-21(30)9-4-18)19-5-10-24-23(15-19)25(16-26(36)34-24)33-22-11-13-35(14-12-22)28(31)32/h1-10,15-16,22,27H,11-14H2,(H3,31,32)(H2,33,34,36).
What are the key properties of 4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carboximidamide?
4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carboximidamide has a molecular weight of 520.46 g/mol, XLogP of 5.78, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carboximidamide is sourced from PubChem (CID 118323955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).