[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium

C22H29N2O4+ — CID 7030684

IUPAC[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium
SMILESCCNc1ccc2c(cc1=O)[C@@H]([NH2+]C)CCc1cc(OC)c(OC)c(OC)c1-2
InChIInChI=1S/C22H28N2O4/c1-6-24-17-10-8-14-15(12-18(17)25)16(23-2)9-7-13-11-19(26-3)21(27-4)22(28-5)20(13)14/h8,10-12,16,23H,6-7,9H2,1-5H3,(H,24,25)/p+1/t16-/m0/s1
InChIKeyBSKKTUATLKRYJW-INIZCTEOSA-O
MW385.48 g/mol
LogP2.35
Rot. Bonds6

About [(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium

[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium (PubChem CID 7030684) has the molecular formula C22H29N2O4+ and a molecular weight of 385.48 g/mol. Its IUPAC name is [(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium.

Molecular Properties

Compound Name[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium
PubChem CID7030684
Molecular FormulaC22H29N2O4+
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium
SMILESCCNc1ccc2c(cc1=O)[C@@H]([NH2+]C)CCc1cc(OC)c(OC)c(OC)c1-2
InChIInChI=1S/C22H28N2O4/c1-6-24-17-10-8-14-15(12-18(17)25)16(23-2)9-7-13-11-19(26-3)21(27-4)22(28-5)20(13)14/h8,10-12,16,23H,6-7,9H2,1-5H3,(H,24,25)/p+1/t16-/m0/s1
InChIKeyBSKKTUATLKRYJW-INIZCTEOSA-O
XLogP2.35
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium with MolForge

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Related Compounds

[(7S)-10-[(2,3-dimethoxyphenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium
CID 6575110
N-[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 6992961
7-amino-10-(2-hydroxyethylamino)-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 4979296
N-[10-(2-fluoroethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 23277207
3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid
CID 10366790
N-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 4678313
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-propan-2-ylacetamide
CID 162892834
4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid
CID 71825880
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-benzyl-N-methylacetamide
CID 110210487
2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-phenylethyl]acetamide
CID 124862325
(7R)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 638269
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-methoxyphenyl)acetamide
CID 163003801

Frequently Asked Questions

What is the IUPAC name of [(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium?
The IUPAC name of [(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium (CID 7030684) is [(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium.
What is the SMILES notation for [(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium?
The canonical SMILES for [(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium is CCNc1ccc2c(cc1=O)[C@@H]([NH2+]C)CCc1cc(OC)c(OC)c(OC)c1-2.
What is the InChIKey of [(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium?
The InChIKey is BSKKTUATLKRYJW-INIZCTEOSA-O. The full InChI is InChI=1S/C22H28N2O4/c1-6-24-17-10-8-14-15(12-18(17)25)16(23-2)9-7-13-11-19(26-3)21(27-4)22(28-5)20(13)14/h8,10-12,16,23H,6-7,9H2,1-5H3,(H,24,25)/p+1/t16-/m0/s1.
What are the key properties of [(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium?
[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium has a molecular weight of 385.48 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium is sourced from PubChem (CID 7030684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).