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

C28H29N5O3 — CID 70685867

IUPAC3-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccc(C)c(-n3cnc4ccc(N5CCN(C)CC5)cc4c3=O)c2)c1
InChIInChI=1S/C28H29N5O3/c1-19-7-8-21(30-27(34)20-5-4-6-23(15-20)36-3)16-26(19)33-18-29-25-10-9-22(17-24(25)28(33)35)32-13-11-31(2)12-14-32/h4-10,15-18H,11-14H2,1-3H3,(H,30,34)
InChIKeyGVXLYANMNMFHLJ-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.71
Rot. Bonds5

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

3-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide (PubChem CID 70685867) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 3-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide
PubChem CID70685867
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name3-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccc(C)c(-n3cnc4ccc(N5CCN(C)CC5)cc4c3=O)c2)c1
InChIInChI=1S/C28H29N5O3/c1-19-7-8-21(30-27(34)20-5-4-6-23(15-20)36-3)16-26(19)33-18-29-25-10-9-22(17-24(25)28(33)35)32-13-11-31(2)12-14-32/h4-10,15-18H,11-14H2,1-3H3,(H,30,34)
InChIKeyGVXLYANMNMFHLJ-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 3-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide?
The IUPAC name of 3-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide (CID 70685867) is 3-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide?
The canonical SMILES for 3-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide is COc1cccc(C(=O)Nc2ccc(C)c(-n3cnc4ccc(N5CCN(C)CC5)cc4c3=O)c2)c1.
What is the InChIKey of 3-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide?
The InChIKey is GVXLYANMNMFHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-19-7-8-21(30-27(34)20-5-4-6-23(15-20)36-3)16-26(19)33-18-29-25-10-9-22(17-24(25)28(33)35)32-13-11-31(2)12-14-32/h4-10,15-18H,11-14H2,1-3H3,(H,30,34).
What are the key properties of 3-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide?
3-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 3-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide is sourced from PubChem (CID 70685867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).