N-[(4-methoxyphenyl)methyl]-4-[6-[(4-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide

C28H26N4O7S — CID 5213389

IUPACN-[(4-methoxyphenyl)methyl]-4-[6-[(4-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide
SMILESCOc1ccc(CNC(=O)CCCn2c(SCc3ccc([N+](=O)[O-])cc3)nc3cc4c(cc3c2=O)OCO4)cc1
InChIInChI=1S/C28H26N4O7S/c1-37-21-10-6-18(7-11-21)15-29-26(33)3-2-12-31-27(34)22-13-24-25(39-17-38-24)14-23(22)30-28(31)40-16-19-4-8-20(9-5-19)32(35)36/h4-11,13-14H,2-3,12,15-17H2,1H3,(H,29,33)
InChIKeyWOOWQBGNGOSQHO-UHFFFAOYSA-N
MW562.60 g/mol
LogP4.43
Rot. Bonds11

About N-[(4-methoxyphenyl)methyl]-4-[6-[(4-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide

N-[(4-methoxyphenyl)methyl]-4-[6-[(4-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide (PubChem CID 5213389) has the molecular formula C28H26N4O7S and a molecular weight of 562.60 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-[6-[(4-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-4-[6-[(4-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide
PubChem CID5213389
Molecular FormulaC28H26N4O7S
Molecular Weight562.60 g/mol
Exact Mass562.15
IUPAC NameN-[(4-methoxyphenyl)methyl]-4-[6-[(4-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide
SMILESCOc1ccc(CNC(=O)CCCn2c(SCc3ccc([N+](=O)[O-])cc3)nc3cc4c(cc3c2=O)OCO4)cc1
InChIInChI=1S/C28H26N4O7S/c1-37-21-10-6-18(7-11-21)15-29-26(33)3-2-12-31-27(34)22-13-24-25(39-17-38-24)14-23(22)30-28(31)40-16-19-4-8-20(9-5-19)32(35)36/h4-11,13-14H,2-3,12,15-17H2,1H3,(H,29,33)
InChIKeyWOOWQBGNGOSQHO-UHFFFAOYSA-N
XLogP4.43
TPSA134.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.60
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(4-methoxyphenyl)methyl]-4-[6-[(4-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-methoxyphenyl)methyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
CID 46369988
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
CID 46370041
4-[6-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 46369907
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]butanamide
CID 5020051
N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
CID 46370027
N-[(4-methoxyphenyl)methyl]-4-[6-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide
CID 46369908
N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
CID 5323199
N-(1,3-benzodioxol-5-ylmethyl)-3-[6-[(3-fluorophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]propanamide
CID 4250056
N-(1,3-benzodioxol-5-ylmethyl)-4-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide
CID 46369926
4-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 92694666
N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
CID 46370015
N-(1,3-benzodioxol-5-ylmethyl)-4-[8-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide
CID 98359903

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-4-[6-[(4-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-[6-[(4-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide (CID 5213389) is N-[(4-methoxyphenyl)methyl]-4-[6-[(4-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-4-[6-[(4-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-[6-[(4-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide is COc1ccc(CNC(=O)CCCn2c(SCc3ccc([N+](=O)[O-])cc3)nc3cc4c(cc3c2=O)OCO4)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4-[6-[(4-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide?
The InChIKey is WOOWQBGNGOSQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O7S/c1-37-21-10-6-18(7-11-21)15-29-26(33)3-2-12-31-27(34)22-13-24-25(39-17-38-24)14-23(22)30-28(31)40-16-19-4-8-20(9-5-19)32(35)36/h4-11,13-14H,2-3,12,15-17H2,1H3,(H,29,33).
What are the key properties of N-[(4-methoxyphenyl)methyl]-4-[6-[(4-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide?
N-[(4-methoxyphenyl)methyl]-4-[6-[(4-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide has a molecular weight of 562.60 g/mol, XLogP of 4.43, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4-[6-[(4-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide is sourced from PubChem (CID 5213389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).