(1R,2R,5S,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

C25H35N3O4 — CID 124765236

IUPAC(1R,2R,5S,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
SMILESO=C(NC1CCCC1)[C@@H]1[C@H]2C=C[C@]3(O2)[C@H](C(=O)NC2CCCC2)N(C2CCCC2)C(=O)[C@@H]13
InChIInChI=1S/C25H35N3O4/c29-22(26-15-7-1-2-8-15)19-18-13-14-25(32-18)20(19)24(31)28(17-11-5-6-12-17)21(25)23(30)27-16-9-3-4-10-16/h13-21H,1-12H2,(H,26,29)(H,27,30)/t18-,19-,20-,21+,25-/m1/s1
InChIKeyAJUGEODEELKVEN-JWEZWNSLSA-N
MW441.57 g/mol
LogP2.20
Rot. Bonds5

About (1R,2R,5S,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

(1R,2R,5S,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 (PubChem CID 124765236) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is (1R,2R,5S,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.

Molecular Properties

Compound Name(1R,2R,5S,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
PubChem CID124765236
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name(1R,2R,5S,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
SMILESO=C(NC1CCCC1)[C@@H]1[C@H]2C=C[C@]3(O2)[C@H](C(=O)NC2CCCC2)N(C2CCCC2)C(=O)[C@@H]13
InChIInChI=1S/C25H35N3O4/c29-22(26-15-7-1-2-8-15)19-18-13-14-25(32-18)20(19)24(31)28(17-11-5-6-12-17)21(25)23(30)27-16-9-3-4-10-16/h13-21H,1-12H2,(H,26,29)(H,27,30)/t18-,19-,20-,21+,25-/m1/s1
InChIKeyAJUGEODEELKVEN-JWEZWNSLSA-N
XLogP2.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,5S,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 with MolForge

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Related Compounds

(1S,2S,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 51686796
(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
(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,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
(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,5R,6R,7R)-2-N-tert-butyl-6-N-cyclohexyl-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 25413460
(1S,2S,5R,6R,7R)-2-N-cyclohexyl-3-cyclopentyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 1469880
(1R,2S,5R,6S,7R)-2-N-cyclohexyl-3-cyclopentyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100828811
(1R,2S,5S,6R,7R)-6-N-(4-bromophenyl)-2-N,3-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180934
(1R,2S,5S,6S,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181608
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,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?
The IUPAC name of (1R,2R,5S,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 124765236) is (1R,2R,5S,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.
What is the SMILES notation for (1R,2R,5S,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?
The canonical SMILES for (1R,2R,5S,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 is O=C(NC1CCCC1)[C@@H]1[C@H]2C=C[C@]3(O2)[C@H](C(=O)NC2CCCC2)N(C2CCCC2)C(=O)[C@@H]13.
What is the InChIKey of (1R,2R,5S,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?
The InChIKey is AJUGEODEELKVEN-JWEZWNSLSA-N. The full InChI is InChI=1S/C25H35N3O4/c29-22(26-15-7-1-2-8-15)19-18-13-14-25(32-18)20(19)24(31)28(17-11-5-6-12-17)21(25)23(30)27-16-9-3-4-10-16/h13-21H,1-12H2,(H,26,29)(H,27,30)/t18-,19-,20-,21+,25-/m1/s1.
What are the key properties of (1R,2R,5S,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?
(1R,2R,5S,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 has a molecular weight of 441.57 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,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 is sourced from PubChem (CID 124765236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).