(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

C22H27N3O4S — CID 100827725

IUPAC(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
SMILESCNC(=O)[C@H]1[C@H]2C(=O)N(Cc3cccs3)[C@H](C(=O)NC3CCCCC3)[C@@]23C=C[C@H]1O3
InChIInChI=1S/C22H27N3O4S/c1-23-19(26)16-15-9-10-22(29-15)17(16)21(28)25(12-14-8-5-11-30-14)18(22)20(27)24-13-6-3-2-4-7-13/h5,8-11,13,15-18H,2-4,6-7,12H2,1H3,(H,23,26)(H,24,27)/t15-,16-,17+,18-,22-/m1/s1
InChIKeyBHFZYJRIBUYLBS-GKICUZSHSA-N
MW429.54 g/mol
LogP1.59
Rot. Bonds5

About (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

(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 (PubChem CID 100827725) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100827725
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name(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
SMILESCNC(=O)[C@H]1[C@H]2C(=O)N(Cc3cccs3)[C@H](C(=O)NC3CCCCC3)[C@@]23C=C[C@H]1O3
InChIInChI=1S/C22H27N3O4S/c1-23-19(26)16-15-9-10-22(29-15)17(16)21(28)25(12-14-8-5-11-30-14)18(22)20(27)24-13-6-3-2-4-7-13/h5,8-11,13,15-18H,2-4,6-7,12H2,1H3,(H,23,26)(H,24,27)/t15-,16-,17+,18-,22-/m1/s1
InChIKeyBHFZYJRIBUYLBS-GKICUZSHSA-N
XLogP1.59
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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,2R,5S,6R,7R)-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98111513
(5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049134
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
(1R,2R,5S,6S,7R)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99751513
(1R,2S,5S,6R,7R)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181052
(1R,2S,5S,6R,7R)-3-benzyl-2-N,6-N-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110824
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
(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
(1S,2R,5S,6R,7R)-3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51668496
(1S,2S,5R,6S,7R)-2-N-cyclopentyl-6-N-cyclopropyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765967
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)[C@H]1[C@H]2C(=O)N(Cc3cccs3)[C@H](C(=O)NC3CCCCC3)[C@@]23C=C[C@H]1O3.
What is the InChIKey of (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?
The InChIKey is BHFZYJRIBUYLBS-GKICUZSHSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-23-19(26)16-15-9-10-22(29-15)17(16)21(28)25(12-14-8-5-11-30-14)18(22)20(27)24-13-6-3-2-4-7-13/h5,8-11,13,15-18H,2-4,6-7,12H2,1H3,(H,23,26)(H,24,27)/t15-,16-,17+,18-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 429.54 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100827725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).