N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide

About N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide (PubChem CID 46370057) has the molecular formula C34H38N4O8S and a molecular weight of 662.77 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide.

Molecular Properties

Compound Name	N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
PubChem CID	46370057
Molecular Formula	C34H38N4O8S
Molecular Weight	662.77 g/mol
Exact Mass	662.24
IUPAC Name	N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
SMILES	COc1cccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2CCCCCC(=O)NCCc2ccc(OC)c(OC)c2)OCO4)c1
InChI	InChI=1S/C34H38N4O8S/c1-42-24-9-7-8-23(17-24)36-32(40)20-47-34-37-26-19-30-29(45-21-46-30)18-25(26)33(41)38(34)15-6-4-5-10-31(39)35-14-13-22-11-12-27(43-2)28(16-22)44-3/h7-9,11-12,16-19H,4-6,10,13-15,20-21H2,1-3H3,(H,35,39)(H,36,40)
InChIKey	CIQHSPMMUCRHOE-UHFFFAOYSA-N
XLogP	4.80
TPSA	139.24 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	16
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.77
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide (CID 46370057) is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide is COc1cccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2CCCCCC(=O)NCCc2ccc(OC)c(OC)c2)OCO4)c1.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide?

The InChIKey is CIQHSPMMUCRHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O8S/c1-42-24-9-7-8-23(17-24)36-32(40)20-47-34-37-26-19-30-29(45-21-46-30)18-25(26)33(41)38(34)15-6-4-5-10-31(39)35-14-13-22-11-12-27(43-2)28(16-22)44-3/h7-9,11-12,16-19H,4-6,10,13-15,20-21H2,1-3H3,(H,35,39)(H,36,40).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide has a molecular weight of 662.77 g/mol, XLogP of 4.80, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide is sourced from PubChem (CID 46370057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).