(2R,3R,5R,6R)-5-acetyl-7,17-diazapentacyclo[8.7.0.02,7.03,5.011,16]heptadeca-1(10),11,13,15-tetraene-6-carbonitrile

C18H17N3O — CID 10661247

IUPAC(2R,3R,5R,6R)-5-acetyl-7,17-diazapentacyclo[8.7.0.02,7.03,5.011,16]heptadeca-1(10),11,13,15-tetraene-6-carbonitrile
SMILESCC(=O)[C@]12C[C@H]1[C@@H]1c3[nH]c4ccccc4c3CCN1[C@H]2C#N
InChIInChI=1S/C18H17N3O/c1-10(22)18-8-13(18)17-16-12(6-7-21(17)15(18)9-19)11-4-2-3-5-14(11)20-16/h2-5,13,15,17,20H,6-8H2,1H3/t13-,15-,17+,18+/m0/s1
InChIKeyLPYKAKVIYPLRJD-OXXUSNJHSA-N
MW291.35 g/mol
LogP2.57
Rot. Bonds1

About (2R,3R,5R,6R)-5-acetyl-7,17-diazapentacyclo[8.7.0.02,7.03,5.011,16]heptadeca-1(10),11,13,15-tetraene-6-carbonitrile

(2R,3R,5R,6R)-5-acetyl-7,17-diazapentacyclo[8.7.0.02,7.03,5.011,16]heptadeca-1(10),11,13,15-tetraene-6-carbonitrile (PubChem CID 10661247) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is (2R,3R,5R,6R)-5-acetyl-7,17-diazapentacyclo[8.7.0.02,7.03,5.011,16]heptadeca-1(10),11,13,15-tetraene-6-carbonitrile.

Molecular Properties

Compound Name(2R,3R,5R,6R)-5-acetyl-7,17-diazapentacyclo[8.7.0.02,7.03,5.011,16]heptadeca-1(10),11,13,15-tetraene-6-carbonitrile
PubChem CID10661247
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name(2R,3R,5R,6R)-5-acetyl-7,17-diazapentacyclo[8.7.0.02,7.03,5.011,16]heptadeca-1(10),11,13,15-tetraene-6-carbonitrile
SMILESCC(=O)[C@]12C[C@H]1[C@@H]1c3[nH]c4ccccc4c3CCN1[C@H]2C#N
InChIInChI=1S/C18H17N3O/c1-10(22)18-8-13(18)17-16-12(6-7-21(17)15(18)9-19)11-4-2-3-5-14(11)20-16/h2-5,13,15,17,20H,6-8H2,1H3/t13-,15-,17+,18+/m0/s1
InChIKeyLPYKAKVIYPLRJD-OXXUSNJHSA-N
XLogP2.57
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (2R,3R,5R,6R)-5-acetyl-7,17-diazapentacyclo[8.7.0.02,7.03,5.011,16]heptadeca-1(10),11,13,15-tetraene-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R,6R)-5-acetyl-7,17-diazapentacyclo[8.7.0.02,7.03,5.011,16]heptadeca-1(10),11,13,15-tetraene-6-carbonitrile?
The IUPAC name of (2R,3R,5R,6R)-5-acetyl-7,17-diazapentacyclo[8.7.0.02,7.03,5.011,16]heptadeca-1(10),11,13,15-tetraene-6-carbonitrile (CID 10661247) is (2R,3R,5R,6R)-5-acetyl-7,17-diazapentacyclo[8.7.0.02,7.03,5.011,16]heptadeca-1(10),11,13,15-tetraene-6-carbonitrile.
What is the SMILES notation for (2R,3R,5R,6R)-5-acetyl-7,17-diazapentacyclo[8.7.0.02,7.03,5.011,16]heptadeca-1(10),11,13,15-tetraene-6-carbonitrile?
The canonical SMILES for (2R,3R,5R,6R)-5-acetyl-7,17-diazapentacyclo[8.7.0.02,7.03,5.011,16]heptadeca-1(10),11,13,15-tetraene-6-carbonitrile is CC(=O)[C@]12C[C@H]1[C@@H]1c3[nH]c4ccccc4c3CCN1[C@H]2C#N.
What is the InChIKey of (2R,3R,5R,6R)-5-acetyl-7,17-diazapentacyclo[8.7.0.02,7.03,5.011,16]heptadeca-1(10),11,13,15-tetraene-6-carbonitrile?
The InChIKey is LPYKAKVIYPLRJD-OXXUSNJHSA-N. The full InChI is InChI=1S/C18H17N3O/c1-10(22)18-8-13(18)17-16-12(6-7-21(17)15(18)9-19)11-4-2-3-5-14(11)20-16/h2-5,13,15,17,20H,6-8H2,1H3/t13-,15-,17+,18+/m0/s1.
What are the key properties of (2R,3R,5R,6R)-5-acetyl-7,17-diazapentacyclo[8.7.0.02,7.03,5.011,16]heptadeca-1(10),11,13,15-tetraene-6-carbonitrile?
(2R,3R,5R,6R)-5-acetyl-7,17-diazapentacyclo[8.7.0.02,7.03,5.011,16]heptadeca-1(10),11,13,15-tetraene-6-carbonitrile has a molecular weight of 291.35 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R,6R)-5-acetyl-7,17-diazapentacyclo[8.7.0.02,7.03,5.011,16]heptadeca-1(10),11,13,15-tetraene-6-carbonitrile is sourced from PubChem (CID 10661247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).