(12-imino-4-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl) acetate

C20H24N2O4 — CID 123510307

IUPAC(12-imino-4-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl) acetate
SMILES[H]/N=C1/CC2(OC(C)=O)C3Cc4ccc(OC)cc4C2(CCN3C)CC1=O
InChIInChI=1S/C20H24N2O4/c1-12(23)26-20-10-16(21)17(24)11-19(20)6-7-22(2)18(20)8-13-4-5-14(25-3)9-15(13)19/h4-5,9,18,21H,6-8,10-11H2,1-3H3/b21-16-
InChIKeyCJGAUSGDXMFZCC-PGMHBOJBSA-N
MW356.42 g/mol
LogP1.88
Rot. Bonds2

About (12-imino-4-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl) acetate

(12-imino-4-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl) acetate (PubChem CID 123510307) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (12-imino-4-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl) acetate.

Molecular Properties

Compound Name(12-imino-4-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl) acetate
PubChem CID123510307
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(12-imino-4-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl) acetate
SMILES[H]/N=C1/CC2(OC(C)=O)C3Cc4ccc(OC)cc4C2(CCN3C)CC1=O
InChIInChI=1S/C20H24N2O4/c1-12(23)26-20-10-16(21)17(24)11-19(20)6-7-22(2)18(20)8-13-4-5-14(25-3)9-15(13)19/h4-5,9,18,21H,6-8,10-11H2,1-3H3/b21-16-
InChIKeyCJGAUSGDXMFZCC-PGMHBOJBSA-N
XLogP1.88
TPSA79.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (12-imino-4-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl) acetate with MolForge

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Related Compounds

[(1R,9R,10S)-18-benzyl-12-imino-4-methoxy-13-oxo-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-10-yl] acetate
CID 129159266
(1R,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
CID 24939833
(1R,10S,11R)-4-ethyl-10-hydroxy-16-methoxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 134450516
(1R,9R,10S)-4-hydroxy-10-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 172755156
(10S,11R)-4-ethyl-10-hydroxy-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid
CID 144978494
(9S,10R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 129061337
4-methoxy-10,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-ol
CID 90123000
(1R,9R)-10-ethoxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile
CID 88702048
1-[(1S,9R,10S)-4-methoxy-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]ethanone
CID 118583907
(1R,9R,10S)-10-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 13145934
[17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl] acetate
CID 123593405
(4aS,7aS,12bS)-11-methoxy-7-methyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrole
CID 125471675

Frequently Asked Questions

What is the IUPAC name of (12-imino-4-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl) acetate?
The IUPAC name of (12-imino-4-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl) acetate (CID 123510307) is (12-imino-4-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl) acetate.
What is the SMILES notation for (12-imino-4-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl) acetate?
The canonical SMILES for (12-imino-4-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl) acetate is [H]/N=C1/CC2(OC(C)=O)C3Cc4ccc(OC)cc4C2(CCN3C)CC1=O.
What is the InChIKey of (12-imino-4-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl) acetate?
The InChIKey is CJGAUSGDXMFZCC-PGMHBOJBSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-12(23)26-20-10-16(21)17(24)11-19(20)6-7-22(2)18(20)8-13-4-5-14(25-3)9-15(13)19/h4-5,9,18,21H,6-8,10-11H2,1-3H3/b21-16-.
What are the key properties of (12-imino-4-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl) acetate?
(12-imino-4-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl) acetate has a molecular weight of 356.42 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12-imino-4-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl) acetate is sourced from PubChem (CID 123510307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).