tert-butyl 4-[[6-[bis(4-chlorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate

C31H32Cl2N4O3 — CID 121471733

IUPACtert-butyl 4-[[6-[bis(4-chlorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cnnc3ccc(C(O)(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C31H32Cl2N4O3/c1-30(2,3)40-29(38)37-16-14-25(15-17-37)35-28-19-34-36-27-13-8-22(18-26(27)28)31(39,20-4-9-23(32)10-5-20)21-6-11-24(33)12-7-21/h4-13,18-19,25,39H,14-17H2,1-3H3,(H,35,36)
InChIKeyCKWVPEGDPRHVTB-UHFFFAOYSA-N
MW579.53 g/mol
LogP7.03
Rot. Bonds5

About tert-butyl 4-[[6-[bis(4-chlorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[6-[bis(4-chlorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 121471733) has the molecular formula C31H32Cl2N4O3 and a molecular weight of 579.53 g/mol. Its IUPAC name is tert-butyl 4-[[6-[bis(4-chlorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[bis(4-chlorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate
PubChem CID121471733
Molecular FormulaC31H32Cl2N4O3
Molecular Weight579.53 g/mol
Exact Mass578.19
IUPAC Nametert-butyl 4-[[6-[bis(4-chlorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cnnc3ccc(C(O)(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C31H32Cl2N4O3/c1-30(2,3)40-29(38)37-16-14-25(15-17-37)35-28-19-34-36-27-13-8-22(18-26(27)28)31(39,20-4-9-23(32)10-5-20)21-6-11-24(33)12-7-21/h4-13,18-19,25,39H,14-17H2,1-3H3,(H,35,36)
InChIKeyCKWVPEGDPRHVTB-UHFFFAOYSA-N
XLogP7.03
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.53
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[6-[bis(4-chlorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-([6-[Bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino)piperidin-1-yl]methyl]benzoic acid
CID 121471776
Bis(4-chlorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol
CID 121471780
Bis(4-chlorophenyl)-[4-[[4-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]methanol
CID 121476399
Bis(4-chlorophenyl)-[4-[[3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]methanol
CID 121476400
3-[2-[4-([6-[Bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino)piperidin-1-yl]ethyl]benzoic acid
CID 121471606
4-[[4-([6-[Bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino)piperidin-1-yl]methyl]benzoic acid
CID 121471608
4-[2-[4-([6-[Bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino)piperidin-1-yl]ethyl]benzoic acid
CID 121471616
4-[([6-[Bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino)methyl]phenol
CID 121471632
2-[[4-([6-[Bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino)piperidin-1-yl]methyl]benzoic acid
CID 121471735
4-[4-([6-[Bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino)piperidin-1-yl]benzoic acid
CID 121471767
(4-Chlorophenyl)-(4-fluorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol
CID 121471611
Bis(4-chlorophenyl)-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnolin-6-yl]methanol
CID 121471661

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[bis(4-chlorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[bis(4-chlorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate (CID 121471733) is tert-butyl 4-[[6-[bis(4-chlorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[bis(4-chlorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[bis(4-chlorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cnnc3ccc(C(O)(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of tert-butyl 4-[[6-[bis(4-chlorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is CKWVPEGDPRHVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N4O3/c1-30(2,3)40-29(38)37-16-14-25(15-17-37)35-28-19-34-36-27-13-8-22(18-26(27)28)31(39,20-4-9-23(32)10-5-20)21-6-11-24(33)12-7-21/h4-13,18-19,25,39H,14-17H2,1-3H3,(H,35,36).
What are the key properties of tert-butyl 4-[[6-[bis(4-chlorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[6-[bis(4-chlorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 579.53 g/mol, XLogP of 7.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[bis(4-chlorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 121471733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).