methyl 2-acetyl-15-acetyloxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate

C25H30N2O5 — CID 540038

IUPACmethyl 2-acetyl-15-acetyloxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
SMILESCOC(=O)C1CC23CCC14N(C(C)=O)c1ccccc1C41CCN(CCC2OC(C)=O)C31
InChIInChI=1S/C25H30N2O5/c1-15(28)27-19-7-5-4-6-17(19)24-11-13-26-12-8-20(32-16(2)29)23(22(24)26)9-10-25(24,27)18(14-23)21(30)31-3/h4-7,18,20,22H,8-14H2,1-3H3
InChIKeyNBLUGSRVKSXCHB-UHFFFAOYSA-N
MW438.52 g/mol
LogP2.41
Rot. Bonds2

About methyl 2-acetyl-15-acetyloxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate

methyl 2-acetyl-15-acetyloxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate (PubChem CID 540038) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is methyl 2-acetyl-15-acetyloxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyl-15-acetyloxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
PubChem CID540038
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Namemethyl 2-acetyl-15-acetyloxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
SMILESCOC(=O)C1CC23CCC14N(C(C)=O)c1ccccc1C41CCN(CCC2OC(C)=O)C31
InChIInChI=1S/C25H30N2O5/c1-15(28)27-19-7-5-4-6-17(19)24-11-13-26-12-8-20(32-16(2)29)23(22(24)26)9-10-25(24,27)18(14-23)21(30)31-3/h4-7,18,20,22H,8-14H2,1-3H3
InChIKeyNBLUGSRVKSXCHB-UHFFFAOYSA-N
XLogP2.41
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-acetyl-15-acetyloxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate with MolForge

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Related Compounds

methyl (9R,15R,18R,21R)-2-acetyl-15-acetyloxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 22213097
methyl (9R,21R)-2-acetyl-15-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 22213021
methyl (1R,9R,15R,16S,18R,21R)-15-methoxy-2-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 101287774
methyl (1R,9R,15R,16S,18R,21R)-2-acetyl-4,15-dimethoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate
CID 101287836
methyl (1R,9S,10R,12S,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 99722865
methyl (9S,12R,19S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 139291817
methyl (1R,9S,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 99722867
methyl (1S,9R,10R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 163006826
methyl (1S,9R,10R,12R,19S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 22216320
methyl (1R,9R,16R,18R,20R,21R)-20-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 137325361
methyl (1S,2R,4S,9R,17R,18R,22R)-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10,12,14-triene-18-carboxylate
CID 101306780
dimethyl (1R,9R,16R,18S,21S)-4,5-dimethoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2,18-dicarboxylate
CID 162993664

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-15-acetyloxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate?
The IUPAC name of methyl 2-acetyl-15-acetyloxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate (CID 540038) is methyl 2-acetyl-15-acetyloxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate.
What is the SMILES notation for methyl 2-acetyl-15-acetyloxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate?
The canonical SMILES for methyl 2-acetyl-15-acetyloxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate is COC(=O)C1CC23CCC14N(C(C)=O)c1ccccc1C41CCN(CCC2OC(C)=O)C31.
What is the InChIKey of methyl 2-acetyl-15-acetyloxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate?
The InChIKey is NBLUGSRVKSXCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-15(28)27-19-7-5-4-6-17(19)24-11-13-26-12-8-20(32-16(2)29)23(22(24)26)9-10-25(24,27)18(14-23)21(30)31-3/h4-7,18,20,22H,8-14H2,1-3H3.
What are the key properties of methyl 2-acetyl-15-acetyloxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate?
methyl 2-acetyl-15-acetyloxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate has a molecular weight of 438.52 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-15-acetyloxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate is sourced from PubChem (CID 540038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).