5-benzyl-2-[4-[7-ethoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one

C32H43N7O3 — CID 146047907

IUPAC5-benzyl-2-[4-[7-ethoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one
SMILESCCOc1cc2ncnc(N3CCN(C4NCC(Cc5ccccc5)C(=O)N4)CC3)c2cc1OCC1CCN(C)CC1
InChIInChI=1S/C32H43N7O3/c1-3-41-29-19-27-26(18-28(29)42-21-24-9-11-37(2)12-10-24)30(35-22-34-27)38-13-15-39(16-14-38)32-33-20-25(31(40)36-32)17-23-7-5-4-6-8-23/h4-8,18-19,22,24-25,32-33H,3,9-17,20-21H2,1-2H3,(H,36,40)
InChIKeyJNPHOQXEBPMIPH-UHFFFAOYSA-N
MW573.74 g/mol
LogP2.73
Rot. Bonds9

About 5-benzyl-2-[4-[7-ethoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one

5-benzyl-2-[4-[7-ethoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one (PubChem CID 146047907) has the molecular formula C32H43N7O3 and a molecular weight of 573.74 g/mol. Its IUPAC name is 5-benzyl-2-[4-[7-ethoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name5-benzyl-2-[4-[7-ethoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one
PubChem CID146047907
Molecular FormulaC32H43N7O3
Molecular Weight573.74 g/mol
Exact Mass573.34
IUPAC Name5-benzyl-2-[4-[7-ethoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one
SMILESCCOc1cc2ncnc(N3CCN(C4NCC(Cc5ccccc5)C(=O)N4)CC3)c2cc1OCC1CCN(C)CC1
InChIInChI=1S/C32H43N7O3/c1-3-41-29-19-27-26(18-28(29)42-21-24-9-11-37(2)12-10-24)30(35-22-34-27)38-13-15-39(16-14-38)32-33-20-25(31(40)36-32)17-23-7-5-4-6-8-23/h4-8,18-19,22,24-25,32-33H,3,9-17,20-21H2,1-2H3,(H,36,40)
InChIKeyJNPHOQXEBPMIPH-UHFFFAOYSA-N
XLogP2.73
TPSA95.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.74
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[4-[7-ethoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one?
The IUPAC name of 5-benzyl-2-[4-[7-ethoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one (CID 146047907) is 5-benzyl-2-[4-[7-ethoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one.
What is the SMILES notation for 5-benzyl-2-[4-[7-ethoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one?
The canonical SMILES for 5-benzyl-2-[4-[7-ethoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one is CCOc1cc2ncnc(N3CCN(C4NCC(Cc5ccccc5)C(=O)N4)CC3)c2cc1OCC1CCN(C)CC1.
What is the InChIKey of 5-benzyl-2-[4-[7-ethoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one?
The InChIKey is JNPHOQXEBPMIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O3/c1-3-41-29-19-27-26(18-28(29)42-21-24-9-11-37(2)12-10-24)30(35-22-34-27)38-13-15-39(16-14-38)32-33-20-25(31(40)36-32)17-23-7-5-4-6-8-23/h4-8,18-19,22,24-25,32-33H,3,9-17,20-21H2,1-2H3,(H,36,40).
What are the key properties of 5-benzyl-2-[4-[7-ethoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one?
5-benzyl-2-[4-[7-ethoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one has a molecular weight of 573.74 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[4-[7-ethoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one is sourced from PubChem (CID 146047907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).