2-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide

C28H29N5O3 — CID 69227465

IUPAC2-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide
SMILESCOc1ccccc1C(=O)Nc1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1
InChIInChI=1S/C28H29N5O3/c1-19-8-9-20(30-27(34)22-6-4-5-7-26(22)36-3)16-25(19)33-18-29-24-11-10-21(17-23(24)28(33)35)32-14-12-31(2)13-15-32/h4-11,16-18H,12-15H2,1-3H3,(H,30,34)
InChIKeyUEAUYQCUAUXUNU-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.71
Rot. Bonds5

About 2-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide

2-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide (PubChem CID 69227465) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide
PubChem CID69227465
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name2-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide
SMILESCOc1ccccc1C(=O)Nc1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1
InChIInChI=1S/C28H29N5O3/c1-19-8-9-20(30-27(34)22-6-4-5-7-26(22)36-3)16-25(19)33-18-29-24-11-10-21(17-23(24)28(33)35)32-14-12-31(2)13-15-32/h4-11,16-18H,12-15H2,1-3H3,(H,30,34)
InChIKeyUEAUYQCUAUXUNU-UHFFFAOYSA-N
XLogP3.71
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide?
The IUPAC name of 2-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide (CID 69227465) is 2-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide?
The canonical SMILES for 2-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide is COc1ccccc1C(=O)Nc1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1.
What is the InChIKey of 2-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide?
The InChIKey is UEAUYQCUAUXUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-19-8-9-20(30-27(34)22-6-4-5-7-26(22)36-3)16-25(19)33-18-29-24-11-10-21(17-23(24)28(33)35)32-14-12-31(2)13-15-32/h4-11,16-18H,12-15H2,1-3H3,(H,30,34).
What are the key properties of 2-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide?
2-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide has a molecular weight of 483.57 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide is sourced from PubChem (CID 69227465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).