methyl 2-(8-acetyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl)acetate

C23H30N2O4 — CID 597912

IUPACmethyl 2-(8-acetyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl)acetate
SMILESCOC(=O)CC12CCCN3CCC4(c5cccc(OC)c5N(C(C)=O)C4CC1)C32
InChIInChI=1S/C23H30N2O4/c1-15(26)25-18-8-10-22(14-19(27)29-3)9-5-12-24-13-11-23(18,21(22)24)16-6-4-7-17(28-2)20(16)25/h4,6-7,18,21H,5,8-14H2,1-3H3
InChIKeyKUIPLVUMWWQJEH-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.88
Rot. Bonds3

About methyl 2-(8-acetyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl)acetate

methyl 2-(8-acetyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl)acetate (PubChem CID 597912) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is methyl 2-(8-acetyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(8-acetyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl)acetate
PubChem CID597912
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Namemethyl 2-(8-acetyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl)acetate
SMILESCOC(=O)CC12CCCN3CCC4(c5cccc(OC)c5N(C(C)=O)C4CC1)C32
InChIInChI=1S/C23H30N2O4/c1-15(26)25-18-8-10-22(14-19(27)29-3)9-5-12-24-13-11-23(18,21(22)24)16-6-4-7-17(28-2)20(16)25/h4,6-7,18,21H,5,8-14H2,1-3H3
InChIKeyKUIPLVUMWWQJEH-UHFFFAOYSA-N
XLogP2.88
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(8-acetyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl)acetate with MolForge

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Related Compounds

Aspidospermine
CID 227613
(-)-Pyrifolidine
CID 579923
Vallesine
CID 20054841
1-[(18E)-18-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]ethanone
CID 6266786
1-Methoxy-5,5-dimethyl-11-oxo-5,6,6a,11-tetrahydroisoindolo[2,1-a]quinoline-10-carboxylic acid
CID 3152673
Deacetylaspidospermine
CID 580302
1-Acetyl-17-methoxyaspidospermidine
CID 579922
methyl (1S,11R,12R,17R)-12-acetyl-6-methoxy-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
CID 168271328
Kopsilongine
CID 44326354
1-[(1S,9S,12S,19S)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
CID 1248591
Methyl 2-[(1R,9R,12R,19R)-8-acetyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate
CID 12312873
methyl (1S,9R,16S,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,14,17-pentaene-18-carboxylate
CID 21579239

Frequently Asked Questions

What is the IUPAC name of methyl 2-(8-acetyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl)acetate?
The IUPAC name of methyl 2-(8-acetyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl)acetate (CID 597912) is methyl 2-(8-acetyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl)acetate.
What is the SMILES notation for methyl 2-(8-acetyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl)acetate?
The canonical SMILES for methyl 2-(8-acetyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl)acetate is COC(=O)CC12CCCN3CCC4(c5cccc(OC)c5N(C(C)=O)C4CC1)C32.
What is the InChIKey of methyl 2-(8-acetyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl)acetate?
The InChIKey is KUIPLVUMWWQJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-15(26)25-18-8-10-22(14-19(27)29-3)9-5-12-24-13-11-23(18,21(22)24)16-6-4-7-17(28-2)20(16)25/h4,6-7,18,21H,5,8-14H2,1-3H3.
What are the key properties of methyl 2-(8-acetyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl)acetate?
methyl 2-(8-acetyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl)acetate has a molecular weight of 398.50 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(8-acetyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl)acetate is sourced from PubChem (CID 597912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).