3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzamide

C33H29Cl2N5O — CID 118916154

IUPAC3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzamide
SMILESNC(=O)c1cccc(N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C33H29Cl2N5O/c34-25-9-4-21(5-10-25)31(22-6-11-26(35)12-7-22)23-8-13-30-29(19-23)33(38-20-37-30)39-27-14-16-40(17-15-27)28-3-1-2-24(18-28)32(36)41/h1-13,18-20,27,31H,14-17H2,(H2,36,41)(H,37,38,39)
InChIKeyYHBWDNQEDGRHEX-UHFFFAOYSA-N
MW582.54 g/mol
LogP7.30
Rot. Bonds7

About 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzamide

3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzamide (PubChem CID 118916154) has the molecular formula C33H29Cl2N5O and a molecular weight of 582.54 g/mol. Its IUPAC name is 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzamide.

Molecular Properties

Compound Name3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzamide
PubChem CID118916154
Molecular FormulaC33H29Cl2N5O
Molecular Weight582.54 g/mol
Exact Mass581.17
IUPAC Name3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzamide
SMILESNC(=O)c1cccc(N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C33H29Cl2N5O/c34-25-9-4-21(5-10-25)31(22-6-11-26(35)12-7-22)23-8-13-30-29(19-23)33(38-20-37-30)39-27-14-16-40(17-15-27)28-3-1-2-24(18-28)32(36)41/h1-13,18-20,27,31H,14-17H2,(H2,36,41)(H,37,38,39)
InChIKeyYHBWDNQEDGRHEX-UHFFFAOYSA-N
XLogP7.30
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.54
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzamide?
The IUPAC name of 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzamide (CID 118916154) is 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzamide.
What is the SMILES notation for 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzamide?
The canonical SMILES for 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzamide is NC(=O)c1cccc(N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1.
What is the InChIKey of 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzamide?
The InChIKey is YHBWDNQEDGRHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29Cl2N5O/c34-25-9-4-21(5-10-25)31(22-6-11-26(35)12-7-22)23-8-13-30-29(19-23)33(38-20-37-30)39-27-14-16-40(17-15-27)28-3-1-2-24(18-28)32(36)41/h1-13,18-20,27,31H,14-17H2,(H2,36,41)(H,37,38,39).
What are the key properties of 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzamide?
3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzamide has a molecular weight of 582.54 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzamide is sourced from PubChem (CID 118916154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).