(2R,6R,7R,12R)-4-ethyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione

C20H22N2O2 — CID 10064733

IUPAC(2R,6R,7R,12R)-4-ethyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione
SMILESCCN1C(=O)[C@@H]2[C@@H]3CCCC[C@H]3c3c([nH]c4ccccc34)[C@@H]2C1=O
InChIInChI=1S/C20H22N2O2/c1-2-22-19(23)16-12-8-4-3-7-11(12)15-13-9-5-6-10-14(13)21-18(15)17(16)20(22)24/h5-6,9-12,16-17,21H,2-4,7-8H2,1H3/t11-,12-,16-,17-/m1/s1
InChIKeySUYKEMWDNVGRMR-YLGOIMDESA-N
MW322.41 g/mol
LogP3.54
Rot. Bonds1

About (2R,6R,7R,12R)-4-ethyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione

(2R,6R,7R,12R)-4-ethyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione (PubChem CID 10064733) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (2R,6R,7R,12R)-4-ethyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione.

Molecular Properties

Compound Name(2R,6R,7R,12R)-4-ethyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione
PubChem CID10064733
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(2R,6R,7R,12R)-4-ethyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione
SMILESCCN1C(=O)[C@@H]2[C@@H]3CCCC[C@H]3c3c([nH]c4ccccc34)[C@@H]2C1=O
InChIInChI=1S/C20H22N2O2/c1-2-22-19(23)16-12-8-4-3-7-11(12)15-13-9-5-6-10-14(13)21-18(15)17(16)20(22)24/h5-6,9-12,16-17,21H,2-4,7-8H2,1H3/t11-,12-,16-,17-/m1/s1
InChIKeySUYKEMWDNVGRMR-YLGOIMDESA-N
XLogP3.54
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,6R,7R,12R)-4-ethyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6R,7R,12R)-4-ethyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione?
The IUPAC name of (2R,6R,7R,12R)-4-ethyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione (CID 10064733) is (2R,6R,7R,12R)-4-ethyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione.
What is the SMILES notation for (2R,6R,7R,12R)-4-ethyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione?
The canonical SMILES for (2R,6R,7R,12R)-4-ethyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione is CCN1C(=O)[C@@H]2[C@@H]3CCCC[C@H]3c3c([nH]c4ccccc34)[C@@H]2C1=O.
What is the InChIKey of (2R,6R,7R,12R)-4-ethyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione?
The InChIKey is SUYKEMWDNVGRMR-YLGOIMDESA-N. The full InChI is InChI=1S/C20H22N2O2/c1-2-22-19(23)16-12-8-4-3-7-11(12)15-13-9-5-6-10-14(13)21-18(15)17(16)20(22)24/h5-6,9-12,16-17,21H,2-4,7-8H2,1H3/t11-,12-,16-,17-/m1/s1.
What are the key properties of (2R,6R,7R,12R)-4-ethyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione?
(2R,6R,7R,12R)-4-ethyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione has a molecular weight of 322.41 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7R,12R)-4-ethyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione is sourced from PubChem (CID 10064733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).