2-acetamido-N-(10-ethyl-3-hydroxy-1,2-dimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide

C24H28N2O6 — CID 157110124

IUPAC2-acetamido-N-(10-ethyl-3-hydroxy-1,2-dimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
SMILESCCc1ccc2c(cc1=O)C(NC(=O)CNC(C)=O)CCc1cc(O)c(OC)c(OC)c1-2
InChIInChI=1S/C24H28N2O6/c1-5-14-6-8-16-17(11-19(14)28)18(26-21(30)12-25-13(2)27)9-7-15-10-20(29)23(31-3)24(32-4)22(15)16/h6,8,10-11,18,29H,5,7,9,12H2,1-4H3,(H,25,27)(H,26,30)
InChIKeyAGTDXFBEPMLCQT-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.24
Rot. Bonds6

About 2-acetamido-N-(10-ethyl-3-hydroxy-1,2-dimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide

2-acetamido-N-(10-ethyl-3-hydroxy-1,2-dimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide (PubChem CID 157110124) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-acetamido-N-(10-ethyl-3-hydroxy-1,2-dimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide.

Molecular Properties

Compound Name2-acetamido-N-(10-ethyl-3-hydroxy-1,2-dimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
PubChem CID157110124
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name2-acetamido-N-(10-ethyl-3-hydroxy-1,2-dimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
SMILESCCc1ccc2c(cc1=O)C(NC(=O)CNC(C)=O)CCc1cc(O)c(OC)c(OC)c1-2
InChIInChI=1S/C24H28N2O6/c1-5-14-6-8-16-17(11-19(14)28)18(26-21(30)12-25-13(2)27)9-7-15-10-20(29)23(31-3)24(32-4)22(15)16/h6,8,10-11,18,29H,5,7,9,12H2,1-4H3,(H,25,27)(H,26,30)
InChIKeyAGTDXFBEPMLCQT-UHFFFAOYSA-N
XLogP2.24
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-hydroxy-1,2-dimethoxy-10-methylselanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 53329514
2-ethoxy-N-(3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 628809
methyl N-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate
CID 158483634
2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 74380783
(7S)-3-hydroxy-1,2,10-trimethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 14413737
2-fluoro-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 3335422
N-[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 6992961
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
N-[(7S)-3-hydroxy-1,2,10-tris(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 89198067
N-[(7S)-10-ethylsulfinyl-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 10694644
N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 18397
N-[(7S)-1,2,3-trimethoxy-10-(114C)methoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 91872617

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(10-ethyl-3-hydroxy-1,2-dimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide?
The IUPAC name of 2-acetamido-N-(10-ethyl-3-hydroxy-1,2-dimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide (CID 157110124) is 2-acetamido-N-(10-ethyl-3-hydroxy-1,2-dimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide.
What is the SMILES notation for 2-acetamido-N-(10-ethyl-3-hydroxy-1,2-dimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide?
The canonical SMILES for 2-acetamido-N-(10-ethyl-3-hydroxy-1,2-dimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide is CCc1ccc2c(cc1=O)C(NC(=O)CNC(C)=O)CCc1cc(O)c(OC)c(OC)c1-2.
What is the InChIKey of 2-acetamido-N-(10-ethyl-3-hydroxy-1,2-dimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide?
The InChIKey is AGTDXFBEPMLCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-5-14-6-8-16-17(11-19(14)28)18(26-21(30)12-25-13(2)27)9-7-15-10-20(29)23(31-3)24(32-4)22(15)16/h6,8,10-11,18,29H,5,7,9,12H2,1-4H3,(H,25,27)(H,26,30).
What are the key properties of 2-acetamido-N-(10-ethyl-3-hydroxy-1,2-dimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide?
2-acetamido-N-(10-ethyl-3-hydroxy-1,2-dimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide has a molecular weight of 440.50 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(10-ethyl-3-hydroxy-1,2-dimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide is sourced from PubChem (CID 157110124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).