(1S,2S,5R,6S,7R)-2-N-cyclohexyl-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C20H25N3O4 — CID 11905020

IUPAC(1S,2S,5R,6S,7R)-2-N-cyclohexyl-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESC#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1
InChIInChI=1S/C20H25N3O4/c1-3-11-23-16(18(25)22-12-7-5-4-6-8-12)20-10-9-13(27-20)14(17(24)21-2)15(20)19(23)26/h1,9-10,12-16H,4-8,11H2,2H3,(H,21,24)(H,22,25)/t13-,14-,15+,16-,20+/m1/s1
InChIKeyWVTUBGIYZMMVHP-CYLBJCKXSA-N
MW371.44 g/mol
LogP-0.03
Rot. Bonds4

About (1S,2S,5R,6S,7R)-2-N-cyclohexyl-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2S,5R,6S,7R)-2-N-cyclohexyl-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 11905020) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (1S,2S,5R,6S,7R)-2-N-cyclohexyl-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2S,5R,6S,7R)-2-N-cyclohexyl-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID11905020
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name(1S,2S,5R,6S,7R)-2-N-cyclohexyl-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESC#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1
InChIInChI=1S/C20H25N3O4/c1-3-11-23-16(18(25)22-12-7-5-4-6-8-12)20-10-9-13(27-20)14(17(24)21-2)15(20)19(23)26/h1,9-10,12-16H,4-8,11H2,2H3,(H,21,24)(H,22,25)/t13-,14-,15+,16-,20+/m1/s1
InChIKeyWVTUBGIYZMMVHP-CYLBJCKXSA-N
XLogP-0.03
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,6S,7R)-2-N-cyclohexyl-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

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Related Compounds

2-N-cyclohexyl-6-N-methyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3228453
3-benzyl-2-N-cyclohexyl-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3228451
(1S,2R,5R,6R,7R)-6-N-cyclohexyl-2-N-cyclopentyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 7406798
(1R,2R,5S,6S,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124764305
(1R,2R,5R,6S,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124764304
(1S,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-cyclopentyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51686805
(1S,2S,5R,6R,7R)-2-N-cyclohexyl-6-N-cyclopentyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765824
(1S,2S,5R,6S,7R)-2-N-cyclohexyl-6-N-cyclopentyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765827
(1S,2R,5R,6R,7R)-2-N-cyclohexyl-6-N-cyclopentyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765825
(1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-cyclopentyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110806
2-N-cyclohexyl-6-N-methyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3228452
(1R,2S,5R,6S,7R)-2-N-cyclohexyl-6-N-methyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100827725

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S,7R)-2-N-cyclohexyl-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2S,5R,6S,7R)-2-N-cyclohexyl-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 11905020) is (1S,2S,5R,6S,7R)-2-N-cyclohexyl-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2S,5R,6S,7R)-2-N-cyclohexyl-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2S,5R,6S,7R)-2-N-cyclohexyl-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1.
What is the InChIKey of (1S,2S,5R,6S,7R)-2-N-cyclohexyl-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is WVTUBGIYZMMVHP-CYLBJCKXSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-3-11-23-16(18(25)22-12-7-5-4-6-8-12)20-10-9-13(27-20)14(17(24)21-2)15(20)19(23)26/h1,9-10,12-16H,4-8,11H2,2H3,(H,21,24)(H,22,25)/t13-,14-,15+,16-,20+/m1/s1.
What are the key properties of (1S,2S,5R,6S,7R)-2-N-cyclohexyl-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2S,5R,6S,7R)-2-N-cyclohexyl-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 371.44 g/mol, XLogP of -0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S,7R)-2-N-cyclohexyl-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 11905020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).