2-N-tert-butyl-3-(3-ethoxypropyl)-6-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C26H41N3O5 — CID 3220155

IUPAC2-N-tert-butyl-3-(3-ethoxypropyl)-6-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCCOCCCN1C(=O)C2C(C(=O)NC3CCCCC3C)C3C=CC2(O3)C1C(=O)NC(C)(C)C
InChIInChI=1S/C26H41N3O5/c1-6-33-15-9-14-29-21(23(31)28-25(3,4)5)26-13-12-18(34-26)19(20(26)24(29)32)22(30)27-17-11-8-7-10-16(17)2/h12-13,16-21H,6-11,14-15H2,1-5H3,(H,27,30)(H,28,31)
InChIKeyDBYRJUVDNRHPKZ-UHFFFAOYSA-N
MW475.63 g/mol
LogP2.17
Rot. Bonds8

About 2-N-tert-butyl-3-(3-ethoxypropyl)-6-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

2-N-tert-butyl-3-(3-ethoxypropyl)-6-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 3220155) has the molecular formula C26H41N3O5 and a molecular weight of 475.63 g/mol. Its IUPAC name is 2-N-tert-butyl-3-(3-ethoxypropyl)-6-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name2-N-tert-butyl-3-(3-ethoxypropyl)-6-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID3220155
Molecular FormulaC26H41N3O5
Molecular Weight475.63 g/mol
Exact Mass475.30
IUPAC Name2-N-tert-butyl-3-(3-ethoxypropyl)-6-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCCOCCCN1C(=O)C2C(C(=O)NC3CCCCC3C)C3C=CC2(O3)C1C(=O)NC(C)(C)C
InChIInChI=1S/C26H41N3O5/c1-6-33-15-9-14-29-21(23(31)28-25(3,4)5)26-13-12-18(34-26)19(20(26)24(29)32)22(30)27-17-11-8-7-10-16(17)2/h12-13,16-21H,6-11,14-15H2,1-5H3,(H,27,30)(H,28,31)
InChIKeyDBYRJUVDNRHPKZ-UHFFFAOYSA-N
XLogP2.17
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435375
(1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-ethoxypropyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99752464
(1S,2R,5R,6S,7S)-3-butyl-6-N-(4-ethoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99749538
(1S,2R,5S,6S,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(3-ethoxypropyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435093
(1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436386
(1S,2R,5S,6S,7R)-3-(3-methoxypropyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436790
(1S,2R,5S,6S,7R)-3-butyl-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437317
(1S,2R,5S,6R,7R)-2-N-cyclohexyl-3-(3-ethoxypropyl)-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 93155935
6-N-(4-bromophenyl)-2-N-cyclohexyl-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46504012
(1S,2R,5S,6S,7R)-3-hexyl-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436706
(1S,2R,5S,6R,7R)-2-N-cyclohexyl-3-(3-ethoxypropyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 93155826
2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 22421508

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-3-(3-ethoxypropyl)-6-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of 2-N-tert-butyl-3-(3-ethoxypropyl)-6-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 3220155) is 2-N-tert-butyl-3-(3-ethoxypropyl)-6-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for 2-N-tert-butyl-3-(3-ethoxypropyl)-6-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for 2-N-tert-butyl-3-(3-ethoxypropyl)-6-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCOCCCN1C(=O)C2C(C(=O)NC3CCCCC3C)C3C=CC2(O3)C1C(=O)NC(C)(C)C.
What is the InChIKey of 2-N-tert-butyl-3-(3-ethoxypropyl)-6-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is DBYRJUVDNRHPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O5/c1-6-33-15-9-14-29-21(23(31)28-25(3,4)5)26-13-12-18(34-26)19(20(26)24(29)32)22(30)27-17-11-8-7-10-16(17)2/h12-13,16-21H,6-11,14-15H2,1-5H3,(H,27,30)(H,28,31).
What are the key properties of 2-N-tert-butyl-3-(3-ethoxypropyl)-6-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
2-N-tert-butyl-3-(3-ethoxypropyl)-6-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 475.63 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-3-(3-ethoxypropyl)-6-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 3220155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).