(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

C34H36N4O9S — CID 99669662

IUPAC(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
SMILESCC[C@@H](Sc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCCc1ccc(OC)c(OC)c1)OCO3)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C34H36N4O9S/c1-4-30(32(40)36-21-8-10-25-27(15-21)45-18-44-25)48-34-37-23-17-29-28(46-19-47-29)16-22(23)33(41)38(34)13-5-6-31(39)35-12-11-20-7-9-24(42-2)26(14-20)43-3/h7-10,14-17,30H,4-6,11-13,18-19H2,1-3H3,(H,35,39)(H,36,40)/t30-/m1/s1
InChIKeyIXXZPYXQHWYOFT-SSEXGKCCSA-N
MW676.75 g/mol
LogP4.52
Rot. Bonds14

About (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

(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 (PubChem CID 99669662) has the molecular formula C34H36N4O9S and a molecular weight of 676.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99669662
Molecular FormulaC34H36N4O9S
Molecular Weight676.75 g/mol
Exact Mass676.22
IUPAC Name(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
SMILESCC[C@@H](Sc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCCc1ccc(OC)c(OC)c1)OCO3)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C34H36N4O9S/c1-4-30(32(40)36-21-8-10-25-27(15-21)45-18-44-25)48-34-37-23-17-29-28(46-19-47-29)16-22(23)33(41)38(34)13-5-6-31(39)35-12-11-20-7-9-24(42-2)26(14-20)43-3/h7-10,14-17,30H,4-6,11-13,18-19H2,1-3H3,(H,35,39)(H,36,40)/t30-/m1/s1
InChIKeyIXXZPYXQHWYOFT-SSEXGKCCSA-N
XLogP4.52
TPSA148.47 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.75
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Related Compounds

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
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]-3-(8-oxo-6-phenacylsulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide
CID 46369873
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-[(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
2-[[7-(1,3-benzodioxol-5-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(4-ethylphenyl)butanamide
CID 4084019
N-(3-methoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
CID 4084198
(2S)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)butanamide
CID 98359712
N-(2-ethoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
CID 4084192
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)-6-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
CID 46370027
N'-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 2291128

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](Sc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCCc1ccc(OC)c(OC)c1)OCO3)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (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?
The InChIKey is IXXZPYXQHWYOFT-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H36N4O9S/c1-4-30(32(40)36-21-8-10-25-27(15-21)45-18-44-25)48-34-37-23-17-29-28(46-19-47-29)16-22(23)33(41)38(34)13-5-6-31(39)35-12-11-20-7-9-24(42-2)26(14-20)43-3/h7-10,14-17,30H,4-6,11-13,18-19H2,1-3H3,(H,35,39)(H,36,40)/t30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 676.75 g/mol, XLogP of 4.52, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99669662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).