ethyl N-[[(7S)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl]carbamate

C26H32N2O8 — CID 11329520

IUPACethyl N-[[(7S)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl]carbamate
SMILESCCOC(=O)NCc1c2c(c(OC)c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C26H32N2O8/c1-7-36-26(31)27-13-18-16-8-10-19(28-14(2)29)17-12-20(30)21(32-3)11-9-15(17)22(16)24(34-5)25(35-6)23(18)33-4/h9,11-12,19H,7-8,10,13H2,1-6H3,(H,27,31)(H,28,29)/t19-/m0/s1
InChIKeyRWJNSQGYEWMGBZ-IBGZPJMESA-N
MW500.55 g/mol
LogP3.12
Rot. Bonds8

About ethyl N-[[(7S)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl]carbamate

ethyl N-[[(7S)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl]carbamate (PubChem CID 11329520) has the molecular formula C26H32N2O8 and a molecular weight of 500.55 g/mol. Its IUPAC name is ethyl N-[[(7S)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[(7S)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl]carbamate
PubChem CID11329520
Molecular FormulaC26H32N2O8
Molecular Weight500.55 g/mol
Exact Mass500.22
IUPAC Nameethyl N-[[(7S)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl]carbamate
SMILESCCOC(=O)NCc1c2c(c(OC)c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C26H32N2O8/c1-7-36-26(31)27-13-18-16-8-10-19(28-14(2)29)17-12-20(30)21(32-3)11-9-15(17)22(16)24(34-5)25(35-6)23(18)33-4/h9,11-12,19H,7-8,10,13H2,1-6H3,(H,27,31)(H,28,29)/t19-/m0/s1
InChIKeyRWJNSQGYEWMGBZ-IBGZPJMESA-N
XLogP3.12
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl N-[[(7S)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl]carbamate with MolForge

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Related Compounds

N-[(7S)-4-amino-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 50943541
N-[(7S)-4-iodo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 53248963
N-[(7S)-4-fluoro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 50943468
[(7R)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl 4-chlorobutanoate
CID 58715627
3-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea
CID 50943315
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174948029
N-[(7S)-1,2,3-trimethoxy-10-(114C)methoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 91872617
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-2,4,6-trimethylbenzamide
CID 50943237
2-chloro-N-(2-chloroethyl)-N-methylethanamine;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 89284469
N-[(7S)-4-fluoro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 162662768
(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamic acid
CID 123749688

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[(7S)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl]carbamate?
The IUPAC name of ethyl N-[[(7S)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl]carbamate (CID 11329520) is ethyl N-[[(7S)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[(7S)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl]carbamate?
The canonical SMILES for ethyl N-[[(7S)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl]carbamate is CCOC(=O)NCc1c2c(c(OC)c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of ethyl N-[[(7S)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl]carbamate?
The InChIKey is RWJNSQGYEWMGBZ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H32N2O8/c1-7-36-26(31)27-13-18-16-8-10-19(28-14(2)29)17-12-20(30)21(32-3)11-9-15(17)22(16)24(34-5)25(35-6)23(18)33-4/h9,11-12,19H,7-8,10,13H2,1-6H3,(H,27,31)(H,28,29)/t19-/m0/s1.
What are the key properties of ethyl N-[[(7S)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl]carbamate?
ethyl N-[[(7S)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl]carbamate has a molecular weight of 500.55 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[(7S)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl]carbamate is sourced from PubChem (CID 11329520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).