(E)-3-[4-(azepan-1-yl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide

C25H28N4O2 — CID 135599233

IUPAC(E)-3-[4-(azepan-1-yl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
SMILESCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C25H28N4O2/c1-28(18-23-26-22-9-5-4-8-21(22)25(31)27-23)24(30)15-12-19-10-13-20(14-11-19)29-16-6-2-3-7-17-29/h4-5,8-15H,2-3,6-7,16-18H2,1H3,(H,26,27,31)/b15-12+
InChIKeyOASCLNPOIKSQIM-NTCAYCPXSA-N
MW416.53 g/mol
LogP3.98
Rot. Bonds5

About (E)-3-[4-(azepan-1-yl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide

(E)-3-[4-(azepan-1-yl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide (PubChem CID 135599233) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (E)-3-[4-(azepan-1-yl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(azepan-1-yl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
PubChem CID135599233
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name(E)-3-[4-(azepan-1-yl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
SMILESCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C25H28N4O2/c1-28(18-23-26-22-9-5-4-8-21(22)25(31)27-23)24(30)15-12-19-10-13-20(14-11-19)29-16-6-2-3-7-17-29/h4-5,8-15H,2-3,6-7,16-18H2,1H3,(H,26,27,31)/b15-12+
InChIKeyOASCLNPOIKSQIM-NTCAYCPXSA-N
XLogP3.98
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135665391
(E)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 135821128
(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylprop-2-enamide
CID 135962188
2-[[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]methyl]-3H-quinazolin-4-one
CID 135569895
2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylacetamide
CID 135616579
N-methyl-2-methylsulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135951735
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135625120
N-methyl-3-(4-oxo-3H-quinazolin-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 137287838
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135821013
trans-(1S,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclopropane-1-carboxamide
CID 135907141
(3R)-3-N-methyl-3-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 136701479
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylprop-2-enamide
CID 135417663

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(azepan-1-yl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(azepan-1-yl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide (CID 135599233) is (E)-3-[4-(azepan-1-yl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(azepan-1-yl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(azepan-1-yl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide is CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1ccc(N2CCCCCC2)cc1.
What is the InChIKey of (E)-3-[4-(azepan-1-yl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
The InChIKey is OASCLNPOIKSQIM-NTCAYCPXSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-28(18-23-26-22-9-5-4-8-21(22)25(31)27-23)24(30)15-12-19-10-13-20(14-11-19)29-16-6-2-3-7-17-29/h4-5,8-15H,2-3,6-7,16-18H2,1H3,(H,26,27,31)/b15-12+.
What are the key properties of (E)-3-[4-(azepan-1-yl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
(E)-3-[4-(azepan-1-yl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide has a molecular weight of 416.53 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(azepan-1-yl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 135599233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).