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

C29H34N4O7S — CID 46369908

IUPACN-[(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
SMILESCCC(Sc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCc1ccc(OC)cc1)OCO3)C(=O)N1CCOCC1
InChIInChI=1S/C29H34N4O7S/c1-3-25(28(36)32-11-13-38-14-12-32)41-29-31-22-16-24-23(39-18-40-24)15-21(22)27(35)33(29)10-4-5-26(34)30-17-19-6-8-20(37-2)9-7-19/h6-9,15-16,25H,3-5,10-14,17-18H2,1-2H3,(H,30,34)
InChIKeyKVTXXEAWUGMLJX-UHFFFAOYSA-N
MW582.68 g/mol
LogP2.96
Rot. Bonds11

About 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

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 (PubChem CID 46369908) has the molecular formula C29H34N4O7S and a molecular weight of 582.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID46369908
Molecular FormulaC29H34N4O7S
Molecular Weight582.68 g/mol
Exact Mass582.21
IUPAC NameN-[(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
SMILESCCC(Sc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCc1ccc(OC)cc1)OCO3)C(=O)N1CCOCC1
InChIInChI=1S/C29H34N4O7S/c1-3-25(28(36)32-11-13-38-14-12-32)41-29-31-22-16-24-23(39-18-40-24)15-21(22)27(35)33(29)10-4-5-26(34)30-17-19-6-8-20(37-2)9-7-19/h6-9,15-16,25H,3-5,10-14,17-18H2,1-2H3,(H,30,34)
InChIKeyKVTXXEAWUGMLJX-UHFFFAOYSA-N
XLogP2.96
TPSA121.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.68
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[(4-methoxyphenyl)methyl]-4-[6-[(4-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide
CID 5213389
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[7-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
CID 99669662
N-[(4-methoxyphenyl)methyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
CID 46369988
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-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[(2S)-1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
CID 92853681
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)-6-[6-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
CID 5323199
(2S)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
CID 92907209
N-(3-methoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
CID 4084198
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(Sc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCc1ccc(OC)cc1)OCO3)C(=O)N1CCOCC1.
What is the InChIKey of 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?
The InChIKey is KVTXXEAWUGMLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O7S/c1-3-25(28(36)32-11-13-38-14-12-32)41-29-31-22-16-24-23(39-18-40-24)15-21(22)27(35)33(29)10-4-5-26(34)30-17-19-6-8-20(37-2)9-7-19/h6-9,15-16,25H,3-5,10-14,17-18H2,1-2H3,(H,30,34).
What are the key properties of 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?
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 has a molecular weight of 582.68 g/mol, XLogP of 2.96, 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-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide is sourced from PubChem (CID 46369908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).