[1-[3-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxopropanoyl]cyclopentyl]methyl acetate

C25H37N3O8 — CID 21363675

IUPAC[1-[3-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxopropanoyl]cyclopentyl]methyl acetate
SMILESCOC(CN1CC2C3CCCC(C(=O)N2CC1=O)N3CC(=O)C(=O)C1(COC(C)=O)CCCC1)OC
InChIInChI=1S/C25H37N3O8/c1-16(29)36-15-25(9-4-5-10-25)23(32)20(30)12-27-17-7-6-8-18(27)24(33)28-13-21(31)26(11-19(17)28)14-22(34-2)35-3/h17-19,22H,4-15H2,1-3H3
InChIKeyQEQAYUCKCPEGSQ-UHFFFAOYSA-N
MW507.58 g/mol
LogP0.14
Rot. Bonds10

About [1-[3-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxopropanoyl]cyclopentyl]methyl acetate

[1-[3-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxopropanoyl]cyclopentyl]methyl acetate (PubChem CID 21363675) has the molecular formula C25H37N3O8 and a molecular weight of 507.58 g/mol. Its IUPAC name is [1-[3-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxopropanoyl]cyclopentyl]methyl acetate.

Molecular Properties

Compound Name[1-[3-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxopropanoyl]cyclopentyl]methyl acetate
PubChem CID21363675
Molecular FormulaC25H37N3O8
Molecular Weight507.58 g/mol
Exact Mass507.26
IUPAC Name[1-[3-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxopropanoyl]cyclopentyl]methyl acetate
SMILESCOC(CN1CC2C3CCCC(C(=O)N2CC1=O)N3CC(=O)C(=O)C1(COC(C)=O)CCCC1)OC
InChIInChI=1S/C25H37N3O8/c1-16(29)36-15-25(9-4-5-10-25)23(32)20(30)12-27-17-7-6-8-18(27)24(33)28-13-21(31)26(11-19(17)28)14-22(34-2)35-3/h17-19,22H,4-15H2,1-3H3
InChIKeyQEQAYUCKCPEGSQ-UHFFFAOYSA-N
XLogP0.14
TPSA122.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxopropanoyl]cyclopentyl]methyl acetate?
The IUPAC name of [1-[3-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxopropanoyl]cyclopentyl]methyl acetate (CID 21363675) is [1-[3-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxopropanoyl]cyclopentyl]methyl acetate.
What is the SMILES notation for [1-[3-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxopropanoyl]cyclopentyl]methyl acetate?
The canonical SMILES for [1-[3-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxopropanoyl]cyclopentyl]methyl acetate is COC(CN1CC2C3CCCC(C(=O)N2CC1=O)N3CC(=O)C(=O)C1(COC(C)=O)CCCC1)OC.
What is the InChIKey of [1-[3-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxopropanoyl]cyclopentyl]methyl acetate?
The InChIKey is QEQAYUCKCPEGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O8/c1-16(29)36-15-25(9-4-5-10-25)23(32)20(30)12-27-17-7-6-8-18(27)24(33)28-13-21(31)26(11-19(17)28)14-22(34-2)35-3/h17-19,22H,4-15H2,1-3H3.
What are the key properties of [1-[3-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxopropanoyl]cyclopentyl]methyl acetate?
[1-[3-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxopropanoyl]cyclopentyl]methyl acetate has a molecular weight of 507.58 g/mol, XLogP of 0.14, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxopropanoyl]cyclopentyl]methyl acetate is sourced from PubChem (CID 21363675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).