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

C34H40N4O8S — CID 92853681

IUPACN-[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
SMILESCC[C@H](Sc1nc2cc3c(cc2c(=O)n1CCCCCC(=O)NCCc1ccc(OC)c(OC)c1)OCO3)C(=O)NCc1ccco1
InChIInChI=1S/C34H40N4O8S/c1-4-30(32(40)36-20-23-9-8-16-44-23)47-34-37-25-19-29-28(45-21-46-29)18-24(25)33(41)38(34)15-7-5-6-10-31(39)35-14-13-22-11-12-26(42-2)27(17-22)43-3/h8-9,11-12,16-19,30H,4-7,10,13-15,20-21H2,1-3H3,(H,35,39)(H,36,40)/t30-/m0/s1
InChIKeyIPNDBHKQXHVGFM-PMERELPUSA-N
MW664.78 g/mol
LogP4.84
Rot. Bonds17

About 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

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 (PubChem CID 92853681) has the molecular formula C34H40N4O8S and a molecular weight of 664.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID92853681
Molecular FormulaC34H40N4O8S
Molecular Weight664.78 g/mol
Exact Mass664.26
IUPAC NameN-[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
SMILESCC[C@H](Sc1nc2cc3c(cc2c(=O)n1CCCCCC(=O)NCCc1ccc(OC)c(OC)c1)OCO3)C(=O)NCc1ccco1
InChIInChI=1S/C34H40N4O8S/c1-4-30(32(40)36-20-23-9-8-16-44-23)47-34-37-25-19-29-28(45-21-46-29)18-24(25)33(41)38(34)15-7-5-6-10-31(39)35-14-13-22-11-12-26(42-2)27(17-22)43-3/h8-9,11-12,16-19,30H,4-7,10,13-15,20-21H2,1-3H3,(H,35,39)(H,36,40)/t30-/m0/s1
InChIKeyIPNDBHKQXHVGFM-PMERELPUSA-N
XLogP4.84
TPSA143.15 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.78
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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-[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
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
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(8-oxo-6-phenacylsulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide
CID 46369873
(2S)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)butanamide
CID 98359712
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
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 22589701
2-[3-(furan-2-ylmethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide
CID 4993752
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-(2-ethylphenyl)-2-[[7-(furan-2-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
CID 3244906
4-[6-chloro-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)butanamide
CID 46247749
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 1153720

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](Sc1nc2cc3c(cc2c(=O)n1CCCCCC(=O)NCCc1ccc(OC)c(OC)c1)OCO3)C(=O)NCc1ccco1.
What is the InChIKey of 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?
The InChIKey is IPNDBHKQXHVGFM-PMERELPUSA-N. The full InChI is InChI=1S/C34H40N4O8S/c1-4-30(32(40)36-20-23-9-8-16-44-23)47-34-37-25-19-29-28(45-21-46-29)18-24(25)33(41)38(34)15-7-5-6-10-31(39)35-14-13-22-11-12-26(42-2)27(17-22)43-3/h8-9,11-12,16-19,30H,4-7,10,13-15,20-21H2,1-3H3,(H,35,39)(H,36,40)/t30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 664.78 g/mol, XLogP of 4.84, 17 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-[(2S)-1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide is sourced from PubChem (CID 92853681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).