methyl 8-acetamido-13-amino-14,15-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate

C21H24N2O5 — CID 541129

IUPACmethyl 8-acetamido-13-amino-14,15-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(NC(C)=O)CCc1cc(N)c(OC)c(OC)c1-2
InChIInChI=1S/C21H24N2O5/c1-11(24)23-17-8-6-12-10-16(22)19(26-2)20(27-3)18(12)14-7-5-13(9-15(14)17)21(25)28-4/h5,7,9-10,17H,6,8,22H2,1-4H3,(H,23,24)
InChIKeyCFFIMWXDEFXMPP-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.86
Rot. Bonds4

About methyl 8-acetamido-13-amino-14,15-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate

methyl 8-acetamido-13-amino-14,15-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate (PubChem CID 541129) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is methyl 8-acetamido-13-amino-14,15-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 8-acetamido-13-amino-14,15-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate
PubChem CID541129
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Namemethyl 8-acetamido-13-amino-14,15-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(NC(C)=O)CCc1cc(N)c(OC)c(OC)c1-2
InChIInChI=1S/C21H24N2O5/c1-11(24)23-17-8-6-12-10-16(22)19(26-2)20(27-3)18(12)14-7-5-13(9-15(14)17)21(25)28-4/h5,7,9-10,17H,6,8,22H2,1-4H3,(H,23,24)
InChIKeyCFFIMWXDEFXMPP-UHFFFAOYSA-N
XLogP2.86
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 18397
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
methyl (8S)-8-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate
CID 162654332
N-(3-hydroxy-1,2-dimethoxy-10-methylselanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 53329514
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)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;hydrochloride
CID 52944177
N-(10-dimethylphosphanyl-1,2,3-trimethoxy-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 53329153
N-[(7S)-4-fluoro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 50943468
N-[(7S)-1,2,3-trimethoxy-10-oxo-9-phenyl-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 10456180
N-[1,2,3-trimethoxy-9-oxo-10-(2,2,2-trifluoroethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 177117977

Frequently Asked Questions

What is the IUPAC name of methyl 8-acetamido-13-amino-14,15-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate?
The IUPAC name of methyl 8-acetamido-13-amino-14,15-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate (CID 541129) is methyl 8-acetamido-13-amino-14,15-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate.
What is the SMILES notation for methyl 8-acetamido-13-amino-14,15-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate?
The canonical SMILES for methyl 8-acetamido-13-amino-14,15-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate is COC(=O)c1ccc2c(c1)C(NC(C)=O)CCc1cc(N)c(OC)c(OC)c1-2.
What is the InChIKey of methyl 8-acetamido-13-amino-14,15-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate?
The InChIKey is CFFIMWXDEFXMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-11(24)23-17-8-6-12-10-16(22)19(26-2)20(27-3)18(12)14-7-5-13(9-15(14)17)21(25)28-4/h5,7,9-10,17H,6,8,22H2,1-4H3,(H,23,24).
What are the key properties of methyl 8-acetamido-13-amino-14,15-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate?
methyl 8-acetamido-13-amino-14,15-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate has a molecular weight of 384.43 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-acetamido-13-amino-14,15-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate is sourced from PubChem (CID 541129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).