diethyl 6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),3,8,11,13,15(19),16-octaene-3,9-dicarboxylate

C32H33NO6 — CID 102264401

IUPACdiethyl 6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),3,8,11,13,15(19),16-octaene-3,9-dicarboxylate
SMILESCCCCCCCCN1C(=O)c2c(c(C(=O)OCC)c3c(c2C(=O)OCC)-c2cccc4cccc-3c24)C1=O
InChIInChI=1S/C32H33NO6/c1-4-7-8-9-10-11-18-33-29(34)25-26(30(33)35)28(32(37)39-6-3)24-21-17-13-15-19-14-12-16-20(22(19)21)23(24)27(25)31(36)38-5-2/h12-17H,4-11,18H2,1-3H3
InChIKeyAZLWNNDFXBNYHY-UHFFFAOYSA-N
MW527.62 g/mol
LogP6.80
Rot. Bonds11

About diethyl 6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),3,8,11,13,15(19),16-octaene-3,9-dicarboxylate

diethyl 6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),3,8,11,13,15(19),16-octaene-3,9-dicarboxylate (PubChem CID 102264401) has the molecular formula C32H33NO6 and a molecular weight of 527.62 g/mol. Its IUPAC name is diethyl 6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),3,8,11,13,15(19),16-octaene-3,9-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),3,8,11,13,15(19),16-octaene-3,9-dicarboxylate
PubChem CID102264401
Molecular FormulaC32H33NO6
Molecular Weight527.62 g/mol
Exact Mass527.23
IUPAC Namediethyl 6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),3,8,11,13,15(19),16-octaene-3,9-dicarboxylate
SMILESCCCCCCCCN1C(=O)c2c(c(C(=O)OCC)c3c(c2C(=O)OCC)-c2cccc4cccc-3c24)C1=O
InChIInChI=1S/C32H33NO6/c1-4-7-8-9-10-11-18-33-29(34)25-26(30(33)35)28(32(37)39-6-3)24-21-17-13-15-19-14-12-16-20(22(19)21)23(24)27(25)31(36)38-5-2/h12-17H,4-11,18H2,1-3H3
InChIKeyAZLWNNDFXBNYHY-UHFFFAOYSA-N
XLogP6.80
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),3,8,11,13,15(19),16-octaene-3,9-dicarboxylate with MolForge

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Related Compounds

16-hexyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
CID 12696056
methyl (2S)-2-amino-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentanoate
CID 10639819
2-dodecyl-4-phenylisoindole-1,3-dione
CID 70429574
2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
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2-butylbenzo[de]isoquinoline-1,3-dione;4-phenylbenzoic acid
CID 118939053
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
CID 10834680
2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537
ethyl 1-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyl]piperidine-4-carboxylate
CID 4807784
ethyl (4S)-6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40897792
17-octyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione
CID 122227193
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CID 117006093

Frequently Asked Questions

What is the IUPAC name of diethyl 6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),3,8,11,13,15(19),16-octaene-3,9-dicarboxylate?
The IUPAC name of diethyl 6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),3,8,11,13,15(19),16-octaene-3,9-dicarboxylate (CID 102264401) is diethyl 6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),3,8,11,13,15(19),16-octaene-3,9-dicarboxylate.
What is the SMILES notation for diethyl 6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),3,8,11,13,15(19),16-octaene-3,9-dicarboxylate?
The canonical SMILES for diethyl 6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),3,8,11,13,15(19),16-octaene-3,9-dicarboxylate is CCCCCCCCN1C(=O)c2c(c(C(=O)OCC)c3c(c2C(=O)OCC)-c2cccc4cccc-3c24)C1=O.
What is the InChIKey of diethyl 6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),3,8,11,13,15(19),16-octaene-3,9-dicarboxylate?
The InChIKey is AZLWNNDFXBNYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO6/c1-4-7-8-9-10-11-18-33-29(34)25-26(30(33)35)28(32(37)39-6-3)24-21-17-13-15-19-14-12-16-20(22(19)21)23(24)27(25)31(36)38-5-2/h12-17H,4-11,18H2,1-3H3.
What are the key properties of diethyl 6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),3,8,11,13,15(19),16-octaene-3,9-dicarboxylate?
diethyl 6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),3,8,11,13,15(19),16-octaene-3,9-dicarboxylate has a molecular weight of 527.62 g/mol, XLogP of 6.80, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),3,8,11,13,15(19),16-octaene-3,9-dicarboxylate is sourced from PubChem (CID 102264401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).