N-(cyclooctylmethyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide

C20H28N2O3 — CID 98284387

IUPACN-(cyclooctylmethyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
SMILESO=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)NCC1CCCCCCC1
InChIInChI=1S/C20H28N2O3/c23-16(21-11-13-6-4-2-1-3-5-7-13)12-22-19(24)17-14-8-9-15(10-14)18(17)20(22)25/h8-9,13-15,17-18H,1-7,10-12H2,(H,21,23)/t14-,15-,17-,18-/m0/s1
InChIKeyGSSJBKLQVAIVTC-LAQRGFTBSA-N
MW344.46 g/mol
LogP2.27
Rot. Bonds4

About N-(cyclooctylmethyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide

N-(cyclooctylmethyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide (PubChem CID 98284387) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is N-(cyclooctylmethyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide.

Molecular Properties

Compound NameN-(cyclooctylmethyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
PubChem CID98284387
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC NameN-(cyclooctylmethyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
SMILESO=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)NCC1CCCCCCC1
InChIInChI=1S/C20H28N2O3/c23-16(21-11-13-6-4-2-1-3-5-7-13)12-22-19(24)17-14-8-9-15(10-14)18(17)20(22)25/h8-9,13-15,17-18H,1-7,10-12H2,(H,21,23)/t14-,15-,17-,18-/m0/s1
InChIKeyGSSJBKLQVAIVTC-LAQRGFTBSA-N
XLogP2.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclooctylmethyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The IUPAC name of N-(cyclooctylmethyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide (CID 98284387) is N-(cyclooctylmethyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide.
What is the SMILES notation for N-(cyclooctylmethyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The canonical SMILES for N-(cyclooctylmethyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide is O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)NCC1CCCCCCC1.
What is the InChIKey of N-(cyclooctylmethyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The InChIKey is GSSJBKLQVAIVTC-LAQRGFTBSA-N. The full InChI is InChI=1S/C20H28N2O3/c23-16(21-11-13-6-4-2-1-3-5-7-13)12-22-19(24)17-14-8-9-15(10-14)18(17)20(22)25/h8-9,13-15,17-18H,1-7,10-12H2,(H,21,23)/t14-,15-,17-,18-/m0/s1.
What are the key properties of N-(cyclooctylmethyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
N-(cyclooctylmethyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide has a molecular weight of 344.46 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclooctylmethyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide is sourced from PubChem (CID 98284387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).