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

C31H41N7O3 — CID 146047904

IUPAC5-benzyl-2-[4-[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one
SMILESCOc1cc2ncnc(N3CCN(C4NCC(Cc5ccccc5)C(=O)N4)CC3)c2cc1OCC1CCN(C)CC1
InChIInChI=1S/C31H41N7O3/c1-36-10-8-23(9-11-36)20-41-28-17-25-26(18-27(28)40-2)33-21-34-29(25)37-12-14-38(15-13-37)31-32-19-24(30(39)35-31)16-22-6-4-3-5-7-22/h3-7,17-18,21,23-24,31-32H,8-16,19-20H2,1-2H3,(H,35,39)
InChIKeyMXQHSBRZYKHJMO-UHFFFAOYSA-N
MW559.72 g/mol
LogP2.34
Rot. Bonds8

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

5-benzyl-2-[4-[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one (PubChem CID 146047904) has the molecular formula C31H41N7O3 and a molecular weight of 559.72 g/mol. Its IUPAC name is 5-benzyl-2-[4-[7-methoxy-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-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one
PubChem CID146047904
Molecular FormulaC31H41N7O3
Molecular Weight559.72 g/mol
Exact Mass559.33
IUPAC Name5-benzyl-2-[4-[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one
SMILESCOc1cc2ncnc(N3CCN(C4NCC(Cc5ccccc5)C(=O)N4)CC3)c2cc1OCC1CCN(C)CC1
InChIInChI=1S/C31H41N7O3/c1-36-10-8-23(9-11-36)20-41-28-17-25-26(18-27(28)40-2)33-21-34-29(25)37-12-14-38(15-13-37)31-32-19-24(30(39)35-31)16-22-6-4-3-5-7-22/h3-7,17-18,21,23-24,31-32H,8-16,19-20H2,1-2H3,(H,35,39)
InChIKeyMXQHSBRZYKHJMO-UHFFFAOYSA-N
XLogP2.34
TPSA95.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.72
LogP ≤ 52.34
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-methoxy-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-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one (CID 146047904) is 5-benzyl-2-[4-[7-methoxy-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-methoxy-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-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one is COc1cc2ncnc(N3CCN(C4NCC(Cc5ccccc5)C(=O)N4)CC3)c2cc1OCC1CCN(C)CC1.
What is the InChIKey of 5-benzyl-2-[4-[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one?
The InChIKey is MXQHSBRZYKHJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O3/c1-36-10-8-23(9-11-36)20-41-28-17-25-26(18-27(28)40-2)33-21-34-29(25)37-12-14-38(15-13-37)31-32-19-24(30(39)35-31)16-22-6-4-3-5-7-22/h3-7,17-18,21,23-24,31-32H,8-16,19-20H2,1-2H3,(H,35,39).
What are the key properties of 5-benzyl-2-[4-[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one?
5-benzyl-2-[4-[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one has a molecular weight of 559.72 g/mol, XLogP of 2.34, 8 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-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one is sourced from PubChem (CID 146047904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).