3-methoxy-3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]prop-2-enamide

C26H31N5O4 — CID 177042308

IUPAC3-methoxy-3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]prop-2-enamide
SMILESCOC(=CC(=O)NCc1ccc(CN2CCN(C)CC2)cc1)c1nc2c(OC)cccc2c(=O)[nH]1
InChIInChI=1S/C26H31N5O4/c1-30-11-13-31(14-12-30)17-19-9-7-18(8-10-19)16-27-23(32)15-22(35-3)25-28-24-20(26(33)29-25)5-4-6-21(24)34-2/h4-10,15H,11-14,16-17H2,1-3H3,(H,27,32)(H,28,29,33)
InChIKeyXIZIVEXFHCDSGU-UHFFFAOYSA-N
MW477.57 g/mol
LogP1.98
Rot. Bonds8

About 3-methoxy-3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]prop-2-enamide

3-methoxy-3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]prop-2-enamide (PubChem CID 177042308) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is 3-methoxy-3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-methoxy-3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]prop-2-enamide
PubChem CID177042308
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Name3-methoxy-3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]prop-2-enamide
SMILESCOC(=CC(=O)NCc1ccc(CN2CCN(C)CC2)cc1)c1nc2c(OC)cccc2c(=O)[nH]1
InChIInChI=1S/C26H31N5O4/c1-30-11-13-31(14-12-30)17-19-9-7-18(8-10-19)16-27-23(32)15-22(35-3)25-28-24-20(26(33)29-25)5-4-6-21(24)34-2/h4-10,15H,11-14,16-17H2,1-3H3,(H,27,32)(H,28,29,33)
InChIKeyXIZIVEXFHCDSGU-UHFFFAOYSA-N
XLogP1.98
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxo-2H-isoquinolin-5-yl]methylcarbamic acid
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1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]prop-2-enamide?
The IUPAC name of 3-methoxy-3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]prop-2-enamide (CID 177042308) is 3-methoxy-3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for 3-methoxy-3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for 3-methoxy-3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]prop-2-enamide is COC(=CC(=O)NCc1ccc(CN2CCN(C)CC2)cc1)c1nc2c(OC)cccc2c(=O)[nH]1.
What is the InChIKey of 3-methoxy-3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]prop-2-enamide?
The InChIKey is XIZIVEXFHCDSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-30-11-13-31(14-12-30)17-19-9-7-18(8-10-19)16-27-23(32)15-22(35-3)25-28-24-20(26(33)29-25)5-4-6-21(24)34-2/h4-10,15H,11-14,16-17H2,1-3H3,(H,27,32)(H,28,29,33).
What are the key properties of 3-methoxy-3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]prop-2-enamide?
3-methoxy-3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]prop-2-enamide has a molecular weight of 477.57 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 177042308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).