methyl 4-[4-[4-[(2,3-dichlorobenzoyl)amino]piperidin-1-yl]quinazolin-7-yl]benzoate

C28H24Cl2N4O3 — CID 68879918

IUPACmethyl 4-[4-[4-[(2,3-dichlorobenzoyl)amino]piperidin-1-yl]quinazolin-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(N4CCC(NC(=O)c5cccc(Cl)c5Cl)CC4)ncnc3c2)cc1
InChIInChI=1S/C28H24Cl2N4O3/c1-37-28(36)18-7-5-17(6-8-18)19-9-10-21-24(15-19)31-16-32-26(21)34-13-11-20(12-14-34)33-27(35)22-3-2-4-23(29)25(22)30/h2-10,15-16,20H,11-14H2,1H3,(H,33,35)
InChIKeyPHNDRLBYJCOHHQ-UHFFFAOYSA-N
MW535.43 g/mol
LogP5.79
Rot. Bonds5

About methyl 4-[4-[4-[(2,3-dichlorobenzoyl)amino]piperidin-1-yl]quinazolin-7-yl]benzoate

methyl 4-[4-[4-[(2,3-dichlorobenzoyl)amino]piperidin-1-yl]quinazolin-7-yl]benzoate (PubChem CID 68879918) has the molecular formula C28H24Cl2N4O3 and a molecular weight of 535.43 g/mol. Its IUPAC name is methyl 4-[4-[4-[(2,3-dichlorobenzoyl)amino]piperidin-1-yl]quinazolin-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[4-[(2,3-dichlorobenzoyl)amino]piperidin-1-yl]quinazolin-7-yl]benzoate
PubChem CID68879918
Molecular FormulaC28H24Cl2N4O3
Molecular Weight535.43 g/mol
Exact Mass534.12
IUPAC Namemethyl 4-[4-[4-[(2,3-dichlorobenzoyl)amino]piperidin-1-yl]quinazolin-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(N4CCC(NC(=O)c5cccc(Cl)c5Cl)CC4)ncnc3c2)cc1
InChIInChI=1S/C28H24Cl2N4O3/c1-37-28(36)18-7-5-17(6-8-18)19-9-10-21-24(15-19)31-16-32-26(21)34-13-11-20(12-14-34)33-27(35)22-3-2-4-23(29)25(22)30/h2-10,15-16,20H,11-14H2,1H3,(H,33,35)
InChIKeyPHNDRLBYJCOHHQ-UHFFFAOYSA-N
XLogP5.79
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.43
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[4-[(2,3-dichlorobenzoyl)amino]piperidin-1-yl]quinazolin-7-yl]benzoate with MolForge

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Related Compounds

N-[1-(7-anilinoquinazolin-4-yl)piperidin-4-yl]-2,3-dichlorobenzamide
CID 68879453
N-[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(8-chloroquinazolin-4-yl)piperidin-4-yl]benzamide
CID 161021022
2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide
CID 24831481
N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-methylfuran-3-carboxamide
CID 86884110
2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-nitrobenzamide
CID 24830041
2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide
CID 68879436
N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,4-difluorobenzamide
CID 24829708
2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-(6-methoxyisoquinolin-1-yl)piperidin-4-yl]benzamide
CID 68879985
N-[1-[5,7-bis(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6,8-difluoroquinazolin-4-yl)piperidin-4-yl]benzamide
CID 87611673
2,3-dichloro-N-[1-[5-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide
CID 68879893
N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2,5-difluorobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,4-difluorobenzamide
CID 87611497
2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide
CID 68878574

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-[(2,3-dichlorobenzoyl)amino]piperidin-1-yl]quinazolin-7-yl]benzoate?
The IUPAC name of methyl 4-[4-[4-[(2,3-dichlorobenzoyl)amino]piperidin-1-yl]quinazolin-7-yl]benzoate (CID 68879918) is methyl 4-[4-[4-[(2,3-dichlorobenzoyl)amino]piperidin-1-yl]quinazolin-7-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[4-[(2,3-dichlorobenzoyl)amino]piperidin-1-yl]quinazolin-7-yl]benzoate?
The canonical SMILES for methyl 4-[4-[4-[(2,3-dichlorobenzoyl)amino]piperidin-1-yl]quinazolin-7-yl]benzoate is COC(=O)c1ccc(-c2ccc3c(N4CCC(NC(=O)c5cccc(Cl)c5Cl)CC4)ncnc3c2)cc1.
What is the InChIKey of methyl 4-[4-[4-[(2,3-dichlorobenzoyl)amino]piperidin-1-yl]quinazolin-7-yl]benzoate?
The InChIKey is PHNDRLBYJCOHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N4O3/c1-37-28(36)18-7-5-17(6-8-18)19-9-10-21-24(15-19)31-16-32-26(21)34-13-11-20(12-14-34)33-27(35)22-3-2-4-23(29)25(22)30/h2-10,15-16,20H,11-14H2,1H3,(H,33,35).
What are the key properties of methyl 4-[4-[4-[(2,3-dichlorobenzoyl)amino]piperidin-1-yl]quinazolin-7-yl]benzoate?
methyl 4-[4-[4-[(2,3-dichlorobenzoyl)amino]piperidin-1-yl]quinazolin-7-yl]benzoate has a molecular weight of 535.43 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-[(2,3-dichlorobenzoyl)amino]piperidin-1-yl]quinazolin-7-yl]benzoate is sourced from PubChem (CID 68879918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).