4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide

C37H37Cl2N5O4 — CID 118919593

IUPAC4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide
SMILESO=C(NC(CO)(CO)CO)c1ccc(N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C37H37Cl2N5O4/c38-28-8-1-24(2-9-28)34(25-3-10-29(39)11-4-25)27-7-14-33-32(19-27)35(41-23-40-33)42-30-15-17-44(18-16-30)31-12-5-26(6-13-31)36(48)43-37(20-45,21-46)22-47/h1-14,19,23,30,34,45-47H,15-18,20-22H2,(H,43,48)(H,40,41,42)
InChIKeyXBVIKUYKWIKFCD-UHFFFAOYSA-N
MW686.64 g/mol
LogP5.64
Rot. Bonds11

About 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide

4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide (PubChem CID 118919593) has the molecular formula C37H37Cl2N5O4 and a molecular weight of 686.64 g/mol. Its IUPAC name is 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide
PubChem CID118919593
Molecular FormulaC37H37Cl2N5O4
Molecular Weight686.64 g/mol
Exact Mass685.22
IUPAC Name4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide
SMILESO=C(NC(CO)(CO)CO)c1ccc(N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C37H37Cl2N5O4/c38-28-8-1-24(2-9-28)34(25-3-10-29(39)11-4-25)27-7-14-33-32(19-27)35(41-23-40-33)42-30-15-17-44(18-16-30)31-12-5-26(6-13-31)36(48)43-37(20-45,21-46)22-47/h1-14,19,23,30,34,45-47H,15-18,20-22H2,(H,43,48)(H,40,41,42)
InChIKeyXBVIKUYKWIKFCD-UHFFFAOYSA-N
XLogP5.64
TPSA130.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.64
LogP ≤ 55.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide?
The IUPAC name of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide (CID 118919593) is 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide.
What is the SMILES notation for 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide?
The canonical SMILES for 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide is O=C(NC(CO)(CO)CO)c1ccc(N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1.
What is the InChIKey of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide?
The InChIKey is XBVIKUYKWIKFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37Cl2N5O4/c38-28-8-1-24(2-9-28)34(25-3-10-29(39)11-4-25)27-7-14-33-32(19-27)35(41-23-40-33)42-30-15-17-44(18-16-30)31-12-5-26(6-13-31)36(48)43-37(20-45,21-46)22-47/h1-14,19,23,30,34,45-47H,15-18,20-22H2,(H,43,48)(H,40,41,42).
What are the key properties of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide?
4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide has a molecular weight of 686.64 g/mol, XLogP of 5.64, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide is sourced from PubChem (CID 118919593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).