dimethyl (1R,15R,18R)-17-acetyl-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1,3-dicarboxylate

C23H22N2O6 — CID 25241931

IUPACdimethyl (1R,15R,18R)-17-acetyl-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1,3-dicarboxylate
SMILESCOC(=O)n1c2c(c3ccccc31)CCN1C(=O)[C@H]3C=C(C(C)=O)[C@@H]1[C@]2(C(=O)OC)C3
InChIInChI=1S/C23H22N2O6/c1-12(26)16-10-13-11-23(21(28)30-2)18(16)24(20(13)27)9-8-15-14-6-4-5-7-17(14)25(19(15)23)22(29)31-3/h4-7,10,13,18H,8-9,11H2,1-3H3/t13-,18+,23+/m0/s1
InChIKeyFPACJGKUUKBMID-SVMFYKDGSA-N
MW422.44 g/mol
LogP1.97
Rot. Bonds2

About dimethyl (1R,15R,18R)-17-acetyl-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1,3-dicarboxylate

dimethyl (1R,15R,18R)-17-acetyl-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1,3-dicarboxylate (PubChem CID 25241931) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is dimethyl (1R,15R,18R)-17-acetyl-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,15R,18R)-17-acetyl-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1,3-dicarboxylate
PubChem CID25241931
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Namedimethyl (1R,15R,18R)-17-acetyl-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1,3-dicarboxylate
SMILESCOC(=O)n1c2c(c3ccccc31)CCN1C(=O)[C@H]3C=C(C(C)=O)[C@@H]1[C@]2(C(=O)OC)C3
InChIInChI=1S/C23H22N2O6/c1-12(26)16-10-13-11-23(21(28)30-2)18(16)24(20(13)27)9-8-15-14-6-4-5-7-17(14)25(19(15)23)22(29)31-3/h4-7,10,13,18H,8-9,11H2,1-3H3/t13-,18+,23+/m0/s1
InChIKeyFPACJGKUUKBMID-SVMFYKDGSA-N
XLogP1.97
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl (1R,15R,18R)-17-acetyl-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1,3-dicarboxylate with MolForge

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Related Compounds

dimethyl (15R)-17-(1,1-difluoroethyl)-17-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1,3-dicarboxylate
CID 162555591
trimethyl 2-methyl-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 10617552
methyl 6,9-dioxo-8,10-dihydro-7H-phenanthridine-5-carboxylate
CID 10754571
methyl 6'-oxospiro[1,3-dioxolane-2,9'-8,10-dihydro-7H-phenanthridine]-5'-carboxylate
CID 10757708
methyl (1S,21R)-3-benzyl-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate
CID 177493335
methyl (12S,15R,17S,19S)-13-(1-ethoxyethenyl)-19-hydroxy-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2,4,6,8(18),13-pentaene-17-carboxylate
CID 155929814
methyl (1R,15R,16R,22R)-14-oxo-3,13-diazahexacyclo[13.7.1.02,10.04,9.013,22.016,21]tricosa-2(10),4,6,8,20-pentaene-1-carboxylate
CID 139124759
tert-butyl (5S,6R)-6-ethyl-5-hydroxy-4-oxo-3-[(1S)-1-phenylethyl]-1,2,5,6-tetrahydroazocino[5,4-b]indole-7-carboxylate
CID 102493595
dimethyl 7,10-dimethyl-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate
CID 135033462
methyl (13S,15S,17R,19R)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
CID 101436140
methyl (13S,15S,17S,19S)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
CID 101436138
methyl (1R,21S)-14-oxo-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,17-pentaene-1-carboxylate
CID 10760322

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,15R,18R)-17-acetyl-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1,3-dicarboxylate?
The IUPAC name of dimethyl (1R,15R,18R)-17-acetyl-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1,3-dicarboxylate (CID 25241931) is dimethyl (1R,15R,18R)-17-acetyl-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,15R,18R)-17-acetyl-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,15R,18R)-17-acetyl-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1,3-dicarboxylate is COC(=O)n1c2c(c3ccccc31)CCN1C(=O)[C@H]3C=C(C(C)=O)[C@@H]1[C@]2(C(=O)OC)C3.
What is the InChIKey of dimethyl (1R,15R,18R)-17-acetyl-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1,3-dicarboxylate?
The InChIKey is FPACJGKUUKBMID-SVMFYKDGSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-12(26)16-10-13-11-23(21(28)30-2)18(16)24(20(13)27)9-8-15-14-6-4-5-7-17(14)25(19(15)23)22(29)31-3/h4-7,10,13,18H,8-9,11H2,1-3H3/t13-,18+,23+/m0/s1.
What are the key properties of dimethyl (1R,15R,18R)-17-acetyl-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1,3-dicarboxylate?
dimethyl (1R,15R,18R)-17-acetyl-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1,3-dicarboxylate has a molecular weight of 422.44 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,15R,18R)-17-acetyl-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1,3-dicarboxylate is sourced from PubChem (CID 25241931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).