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

C26H31N3O4 — CID 25413724

IUPAC(1S,2S,5R,6S,7R)-6-N-benzyl-2-N-cyclohexyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESO=C(NCc1ccccc1)[C@H]1[C@H]2C(=O)N(C3CC3)[C@H](C(=O)NC3CCCCC3)[C@]23C=C[C@H]1O3
InChIInChI=1S/C26H31N3O4/c30-23(27-15-16-7-3-1-4-8-16)20-19-13-14-26(33-19)21(20)25(32)29(18-11-12-18)22(26)24(31)28-17-9-5-2-6-10-17/h1,3-4,7-8,13-14,17-22H,2,5-6,9-12,15H2,(H,27,30)(H,28,31)/t19-,20-,21+,22-,26+/m1/s1
InChIKeyFBEYRBZCIYJZCO-XGVVWFOMSA-N
MW449.55 g/mol
LogP2.06
Rot. Bonds6

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

(1S,2S,5R,6S,7R)-6-N-benzyl-2-N-cyclohexyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 25413724) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is (1S,2S,5R,6S,7R)-6-N-benzyl-2-N-cyclohexyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2S,5R,6S,7R)-6-N-benzyl-2-N-cyclohexyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID25413724
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name(1S,2S,5R,6S,7R)-6-N-benzyl-2-N-cyclohexyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESO=C(NCc1ccccc1)[C@H]1[C@H]2C(=O)N(C3CC3)[C@H](C(=O)NC3CCCCC3)[C@]23C=C[C@H]1O3
InChIInChI=1S/C26H31N3O4/c30-23(27-15-16-7-3-1-4-8-16)20-19-13-14-26(33-19)21(20)25(32)29(18-11-12-18)22(26)24(31)28-17-9-5-2-6-10-17/h1,3-4,7-8,13-14,17-22H,2,5-6,9-12,15H2,(H,27,30)(H,28,31)/t19-,20-,21+,22-,26+/m1/s1
InChIKeyFBEYRBZCIYJZCO-XGVVWFOMSA-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'}

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

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Related Compounds

(1R,2R,5S,6S,7R)-6-N-benzyl-2-N-cyclohexyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765434
(1S,2S,5R,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110962
(1S,2S,5R,6S,7S)-6-N-benzyl-2-N-cyclohexyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110961
(1S,2S,5R,6R,7R)-6-N-benzyl-2-N-cyclopentyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 25413719
(1S,2S,5R,6R,7R)-2-N,6-N-dicyclohexyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 25413457
(1S,2R,5R,6S,7R)-6-N-benzyl-2-N-cyclohexyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765785
(1S,2S,5S,6R,7R)-2-N-cyclohexyl-6-N,3-dicyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 6986444
(1S,2R,5R,6R,7R)-6-N-benzyl-2-N-cyclopentyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765309
(1S,2R,5S,6R,7R)-6-N-benzyl-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 51668401
2-N-benzyl-6-N-cyclohexyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220074
(1S,2R,5S,6R,7R)-6-N-benzyl-2-N-tert-butyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 11902787
(1R,2R,5R,6S,7R)-2-N,6-N,3-tricyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765238

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S,7R)-6-N-benzyl-2-N-cyclohexyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2S,5R,6S,7R)-6-N-benzyl-2-N-cyclohexyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 25413724) is (1S,2S,5R,6S,7R)-6-N-benzyl-2-N-cyclohexyl-3-cyclopropyl-4-oxo-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)-6-N-benzyl-2-N-cyclohexyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2S,5R,6S,7R)-6-N-benzyl-2-N-cyclohexyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is O=C(NCc1ccccc1)[C@H]1[C@H]2C(=O)N(C3CC3)[C@H](C(=O)NC3CCCCC3)[C@]23C=C[C@H]1O3.
What is the InChIKey of (1S,2S,5R,6S,7R)-6-N-benzyl-2-N-cyclohexyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is FBEYRBZCIYJZCO-XGVVWFOMSA-N. The full InChI is InChI=1S/C26H31N3O4/c30-23(27-15-16-7-3-1-4-8-16)20-19-13-14-26(33-19)21(20)25(32)29(18-11-12-18)22(26)24(31)28-17-9-5-2-6-10-17/h1,3-4,7-8,13-14,17-22H,2,5-6,9-12,15H2,(H,27,30)(H,28,31)/t19-,20-,21+,22-,26+/m1/s1.
What are the key properties of (1S,2S,5R,6S,7R)-6-N-benzyl-2-N-cyclohexyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2S,5R,6S,7R)-6-N-benzyl-2-N-cyclohexyl-3-cyclopropyl-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 (1S,2S,5R,6S,7R)-6-N-benzyl-2-N-cyclohexyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 25413724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).