diethyl 3,4,5,6,7-pentamethyl-8-piperidin-1-yl-9-aza-10-phosphatetracyclo[4.4.0.02,10.03,7]deca-4,8-diene-1,2-dicarboxylate

C24H35N2O4P — CID 101011767

IUPACdiethyl 3,4,5,6,7-pentamethyl-8-piperidin-1-yl-9-aza-10-phosphatetracyclo[4.4.0.02,10.03,7]deca-4,8-diene-1,2-dicarboxylate
SMILESCCOC(=O)C12P3N=C(N4CCCCC4)C4(C)C1(C)C(C)=C(C)C4(C)C32C(=O)OCC
InChIInChI=1S/C24H35N2O4P/c1-8-29-18(27)23-20(5)15(3)16(4)21(6)22(20,7)17(26-13-11-10-12-14-26)25-31(23)24(21,23)19(28)30-9-2/h8-14H2,1-7H3
InChIKeyKYZYTPPBEPVHJJ-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.28
Rot. Bonds4

About diethyl 3,4,5,6,7-pentamethyl-8-piperidin-1-yl-9-aza-10-phosphatetracyclo[4.4.0.02,10.03,7]deca-4,8-diene-1,2-dicarboxylate

diethyl 3,4,5,6,7-pentamethyl-8-piperidin-1-yl-9-aza-10-phosphatetracyclo[4.4.0.02,10.03,7]deca-4,8-diene-1,2-dicarboxylate (PubChem CID 101011767) has the molecular formula C24H35N2O4P and a molecular weight of 446.53 g/mol. Its IUPAC name is diethyl 3,4,5,6,7-pentamethyl-8-piperidin-1-yl-9-aza-10-phosphatetracyclo[4.4.0.02,10.03,7]deca-4,8-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,4,5,6,7-pentamethyl-8-piperidin-1-yl-9-aza-10-phosphatetracyclo[4.4.0.02,10.03,7]deca-4,8-diene-1,2-dicarboxylate
PubChem CID101011767
Molecular FormulaC24H35N2O4P
Molecular Weight446.53 g/mol
Exact Mass446.23
IUPAC Namediethyl 3,4,5,6,7-pentamethyl-8-piperidin-1-yl-9-aza-10-phosphatetracyclo[4.4.0.02,10.03,7]deca-4,8-diene-1,2-dicarboxylate
SMILESCCOC(=O)C12P3N=C(N4CCCCC4)C4(C)C1(C)C(C)=C(C)C4(C)C32C(=O)OCC
InChIInChI=1S/C24H35N2O4P/c1-8-29-18(27)23-20(5)15(3)16(4)21(6)22(20,7)17(26-13-11-10-12-14-26)25-31(23)24(21,23)19(28)30-9-2/h8-14H2,1-7H3
InChIKeyKYZYTPPBEPVHJJ-UHFFFAOYSA-N
XLogP4.28
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze diethyl 3,4,5,6,7-pentamethyl-8-piperidin-1-yl-9-aza-10-phosphatetracyclo[4.4.0.02,10.03,7]deca-4,8-diene-1,2-dicarboxylate with MolForge

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Related Compounds

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ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate
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ethyl 1-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate
CID 79471646
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CID 117066897
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CID 67670496
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CID 153400940
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CID 79471638
cyclopentane;ethyl 2-propyloxirane-2-carboxylate
CID 88748989

Frequently Asked Questions

What is the IUPAC name of diethyl 3,4,5,6,7-pentamethyl-8-piperidin-1-yl-9-aza-10-phosphatetracyclo[4.4.0.02,10.03,7]deca-4,8-diene-1,2-dicarboxylate?
The IUPAC name of diethyl 3,4,5,6,7-pentamethyl-8-piperidin-1-yl-9-aza-10-phosphatetracyclo[4.4.0.02,10.03,7]deca-4,8-diene-1,2-dicarboxylate (CID 101011767) is diethyl 3,4,5,6,7-pentamethyl-8-piperidin-1-yl-9-aza-10-phosphatetracyclo[4.4.0.02,10.03,7]deca-4,8-diene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 3,4,5,6,7-pentamethyl-8-piperidin-1-yl-9-aza-10-phosphatetracyclo[4.4.0.02,10.03,7]deca-4,8-diene-1,2-dicarboxylate?
The canonical SMILES for diethyl 3,4,5,6,7-pentamethyl-8-piperidin-1-yl-9-aza-10-phosphatetracyclo[4.4.0.02,10.03,7]deca-4,8-diene-1,2-dicarboxylate is CCOC(=O)C12P3N=C(N4CCCCC4)C4(C)C1(C)C(C)=C(C)C4(C)C32C(=O)OCC.
What is the InChIKey of diethyl 3,4,5,6,7-pentamethyl-8-piperidin-1-yl-9-aza-10-phosphatetracyclo[4.4.0.02,10.03,7]deca-4,8-diene-1,2-dicarboxylate?
The InChIKey is KYZYTPPBEPVHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N2O4P/c1-8-29-18(27)23-20(5)15(3)16(4)21(6)22(20,7)17(26-13-11-10-12-14-26)25-31(23)24(21,23)19(28)30-9-2/h8-14H2,1-7H3.
What are the key properties of diethyl 3,4,5,6,7-pentamethyl-8-piperidin-1-yl-9-aza-10-phosphatetracyclo[4.4.0.02,10.03,7]deca-4,8-diene-1,2-dicarboxylate?
diethyl 3,4,5,6,7-pentamethyl-8-piperidin-1-yl-9-aza-10-phosphatetracyclo[4.4.0.02,10.03,7]deca-4,8-diene-1,2-dicarboxylate has a molecular weight of 446.53 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,4,5,6,7-pentamethyl-8-piperidin-1-yl-9-aza-10-phosphatetracyclo[4.4.0.02,10.03,7]deca-4,8-diene-1,2-dicarboxylate is sourced from PubChem (CID 101011767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).