methyl 5-[2-(4-carbamimidoylphenyl)-5,7-dioxo-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]pentanoate

C21H24N6O4 — CID 22077582

IUPACmethyl 5-[2-(4-carbamimidoylphenyl)-5,7-dioxo-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]pentanoate
SMILES[H]/N=C(\N)c1ccc(-c2nc3c(=O)n(CCCCC(=O)OC)c(=O)n4c3n2CCC4)cc1
InChIInChI=1S/C21H24N6O4/c1-31-15(28)5-2-3-10-27-20(29)16-19-25(11-4-12-26(19)21(27)30)18(24-16)14-8-6-13(7-9-14)17(22)23/h6-9H,2-5,10-12H2,1H3,(H3,22,23)
InChIKeyNHCYCOAQYSWGRJ-UHFFFAOYSA-N
MW424.46 g/mol
LogP1.06
Rot. Bonds7

About methyl 5-[2-(4-carbamimidoylphenyl)-5,7-dioxo-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]pentanoate

methyl 5-[2-(4-carbamimidoylphenyl)-5,7-dioxo-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]pentanoate (PubChem CID 22077582) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is methyl 5-[2-(4-carbamimidoylphenyl)-5,7-dioxo-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[2-(4-carbamimidoylphenyl)-5,7-dioxo-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]pentanoate
PubChem CID22077582
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Namemethyl 5-[2-(4-carbamimidoylphenyl)-5,7-dioxo-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]pentanoate
SMILES[H]/N=C(\N)c1ccc(-c2nc3c(=O)n(CCCCC(=O)OC)c(=O)n4c3n2CCC4)cc1
InChIInChI=1S/C21H24N6O4/c1-31-15(28)5-2-3-10-27-20(29)16-19-25(11-4-12-26(19)21(27)30)18(24-16)14-8-6-13(7-9-14)17(22)23/h6-9H,2-5,10-12H2,1H3,(H3,22,23)
InChIKeyNHCYCOAQYSWGRJ-UHFFFAOYSA-N
XLogP1.06
TPSA137.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 5-[2-(4-carbamimidoylphenyl)-5,7-dioxo-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(4-carbamimidoylphenyl)-5,7-dioxo-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]pentanoate?
The IUPAC name of methyl 5-[2-(4-carbamimidoylphenyl)-5,7-dioxo-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]pentanoate (CID 22077582) is methyl 5-[2-(4-carbamimidoylphenyl)-5,7-dioxo-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]pentanoate.
What is the SMILES notation for methyl 5-[2-(4-carbamimidoylphenyl)-5,7-dioxo-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]pentanoate?
The canonical SMILES for methyl 5-[2-(4-carbamimidoylphenyl)-5,7-dioxo-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]pentanoate is [H]/N=C(\N)c1ccc(-c2nc3c(=O)n(CCCCC(=O)OC)c(=O)n4c3n2CCC4)cc1.
What is the InChIKey of methyl 5-[2-(4-carbamimidoylphenyl)-5,7-dioxo-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]pentanoate?
The InChIKey is NHCYCOAQYSWGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4/c1-31-15(28)5-2-3-10-27-20(29)16-19-25(11-4-12-26(19)21(27)30)18(24-16)14-8-6-13(7-9-14)17(22)23/h6-9H,2-5,10-12H2,1H3,(H3,22,23).
What are the key properties of methyl 5-[2-(4-carbamimidoylphenyl)-5,7-dioxo-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]pentanoate?
methyl 5-[2-(4-carbamimidoylphenyl)-5,7-dioxo-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]pentanoate has a molecular weight of 424.46 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(4-carbamimidoylphenyl)-5,7-dioxo-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]pentanoate is sourced from PubChem (CID 22077582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).