3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C26H31N3O4 — CID 3220185

IUPAC3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC12C=CC3(O1)C(C(=O)N(Cc1ccccc1)C3C(=O)NC1CCCC1)C2C(=O)NC1CC1
InChIInChI=1S/C26H31N3O4/c1-25-13-14-26(33-25)20(19(25)22(30)27-18-11-12-18)24(32)29(15-16-7-3-2-4-8-16)21(26)23(31)28-17-9-5-6-10-17/h2-4,7-8,13-14,17-21H,5-6,9-12,15H2,1H3,(H,27,30)(H,28,31)
InChIKeyATOYAMUCSJBORR-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.06
Rot. Bonds6

About 3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 3220185) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID3220185
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC12C=CC3(O1)C(C(=O)N(Cc1ccccc1)C3C(=O)NC1CCCC1)C2C(=O)NC1CC1
InChIInChI=1S/C26H31N3O4/c1-25-13-14-26(33-25)20(19(25)22(30)27-18-11-12-18)24(32)29(15-16-7-3-2-4-8-16)21(26)23(31)28-17-9-5-6-10-17/h2-4,7-8,13-14,17-21H,5-6,9-12,15H2,1H3,(H,27,30)(H,28,31)
InChIKeyATOYAMUCSJBORR-UHFFFAOYSA-N
XLogP2.06
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of 3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 3220185) is 3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for 3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for 3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC12C=CC3(O1)C(C(=O)N(Cc1ccccc1)C3C(=O)NC1CCCC1)C2C(=O)NC1CC1.
What is the InChIKey of 3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is ATOYAMUCSJBORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-25-13-14-26(33-25)20(19(25)22(30)27-18-11-12-18)24(32)29(15-16-7-3-2-4-8-16)21(26)23(31)28-17-9-5-6-10-17/h2-4,7-8,13-14,17-21H,5-6,9-12,15H2,1H3,(H,27,30)(H,28,31).
What are the key properties of 3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 449.55 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 3220185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).