methyl 5-[8,10-dioxo-5-(2-piperidin-4-ylethyl)-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-2,5,7(11)-trien-9-yl]pentanoate

C20H27N5O4 — CID 22077639

IUPACmethyl 5-[8,10-dioxo-5-(2-piperidin-4-ylethyl)-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-2,5,7(11)-trien-9-yl]pentanoate
SMILESCOC(=O)CCCCn1c(=O)c2nc(CCC3CCNCC3)n3ccn(c1=O)c23
InChIInChI=1S/C20H27N5O4/c1-29-16(26)4-2-3-11-25-19(27)17-18-23(12-13-24(18)20(25)28)15(22-17)6-5-14-7-9-21-10-8-14/h12-14,21H,2-11H2,1H3
InChIKeyWBBSRGXFCNMJPI-UHFFFAOYSA-N
MW401.47 g/mol
LogP0.82
Rot. Bonds8

About methyl 5-[8,10-dioxo-5-(2-piperidin-4-ylethyl)-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-2,5,7(11)-trien-9-yl]pentanoate

methyl 5-[8,10-dioxo-5-(2-piperidin-4-ylethyl)-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-2,5,7(11)-trien-9-yl]pentanoate (PubChem CID 22077639) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is methyl 5-[8,10-dioxo-5-(2-piperidin-4-ylethyl)-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-2,5,7(11)-trien-9-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[8,10-dioxo-5-(2-piperidin-4-ylethyl)-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-2,5,7(11)-trien-9-yl]pentanoate
PubChem CID22077639
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Namemethyl 5-[8,10-dioxo-5-(2-piperidin-4-ylethyl)-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-2,5,7(11)-trien-9-yl]pentanoate
SMILESCOC(=O)CCCCn1c(=O)c2nc(CCC3CCNCC3)n3ccn(c1=O)c23
InChIInChI=1S/C20H27N5O4/c1-29-16(26)4-2-3-11-25-19(27)17-18-23(12-13-24(18)20(25)28)15(22-17)6-5-14-7-9-21-10-8-14/h12-14,21H,2-11H2,1H3
InChIKeyWBBSRGXFCNMJPI-UHFFFAOYSA-N
XLogP0.82
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 5-[8,10-dioxo-5-(2-piperidin-4-ylethyl)-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-2,5,7(11)-trien-9-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[8,10-dioxo-5-(2-piperidin-4-ylethyl)-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-2,5,7(11)-trien-9-yl]pentanoate?
The IUPAC name of methyl 5-[8,10-dioxo-5-(2-piperidin-4-ylethyl)-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-2,5,7(11)-trien-9-yl]pentanoate (CID 22077639) is methyl 5-[8,10-dioxo-5-(2-piperidin-4-ylethyl)-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-2,5,7(11)-trien-9-yl]pentanoate.
What is the SMILES notation for methyl 5-[8,10-dioxo-5-(2-piperidin-4-ylethyl)-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-2,5,7(11)-trien-9-yl]pentanoate?
The canonical SMILES for methyl 5-[8,10-dioxo-5-(2-piperidin-4-ylethyl)-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-2,5,7(11)-trien-9-yl]pentanoate is COC(=O)CCCCn1c(=O)c2nc(CCC3CCNCC3)n3ccn(c1=O)c23.
What is the InChIKey of methyl 5-[8,10-dioxo-5-(2-piperidin-4-ylethyl)-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-2,5,7(11)-trien-9-yl]pentanoate?
The InChIKey is WBBSRGXFCNMJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-29-16(26)4-2-3-11-25-19(27)17-18-23(12-13-24(18)20(25)28)15(22-17)6-5-14-7-9-21-10-8-14/h12-14,21H,2-11H2,1H3.
What are the key properties of methyl 5-[8,10-dioxo-5-(2-piperidin-4-ylethyl)-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-2,5,7(11)-trien-9-yl]pentanoate?
methyl 5-[8,10-dioxo-5-(2-piperidin-4-ylethyl)-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-2,5,7(11)-trien-9-yl]pentanoate has a molecular weight of 401.47 g/mol, XLogP of 0.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[8,10-dioxo-5-(2-piperidin-4-ylethyl)-1,4,6,9-tetrazatricyclo[5.3.1.04,11]undeca-2,5,7(11)-trien-9-yl]pentanoate is sourced from PubChem (CID 22077639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).