(1R,2R,9S,17S)-5-(thiophene-2-carbonyl)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

C20H26N2O2S — CID 70688007

IUPAC(1R,2R,9S,17S)-5-(thiophene-2-carbonyl)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
SMILESO=C(c1cccs1)C1CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C1=O)[C@@H]34
InChIInChI=1S/C20H26N2O2S/c23-19(17-6-3-11-25-17)15-7-8-16-14-5-2-10-21-9-1-4-13(18(14)21)12-22(16)20(15)24/h3,6,11,13-16,18H,1-2,4-5,7-10,12H2/t13-,14+,15?,16+,18-/m0/s1
InChIKeyOOHTXEVODQRYSL-RQMLTGHISA-N
MW358.51 g/mol
LogP3.04
Rot. Bonds2

About (1R,2R,9S,17S)-5-(thiophene-2-carbonyl)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

(1R,2R,9S,17S)-5-(thiophene-2-carbonyl)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one (PubChem CID 70688007) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is (1R,2R,9S,17S)-5-(thiophene-2-carbonyl)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one.

Molecular Properties

Compound Name(1R,2R,9S,17S)-5-(thiophene-2-carbonyl)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
PubChem CID70688007
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name(1R,2R,9S,17S)-5-(thiophene-2-carbonyl)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
SMILESO=C(c1cccs1)C1CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C1=O)[C@@H]34
InChIInChI=1S/C20H26N2O2S/c23-19(17-6-3-11-25-17)15-7-8-16-14-5-2-10-21-9-1-4-13(18(14)21)12-22(16)20(15)24/h3,6,11,13-16,18H,1-2,4-5,7-10,12H2/t13-,14+,15?,16+,18-/m0/s1
InChIKeyOOHTXEVODQRYSL-RQMLTGHISA-N
XLogP3.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,2R,9S,17S)-5-(thiophene-2-carbonyl)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9S,17S)-5-(thiophene-2-carbonyl)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The IUPAC name of (1R,2R,9S,17S)-5-(thiophene-2-carbonyl)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one (CID 70688007) is (1R,2R,9S,17S)-5-(thiophene-2-carbonyl)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one.
What is the SMILES notation for (1R,2R,9S,17S)-5-(thiophene-2-carbonyl)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The canonical SMILES for (1R,2R,9S,17S)-5-(thiophene-2-carbonyl)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one is O=C(c1cccs1)C1CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C1=O)[C@@H]34.
What is the InChIKey of (1R,2R,9S,17S)-5-(thiophene-2-carbonyl)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The InChIKey is OOHTXEVODQRYSL-RQMLTGHISA-N. The full InChI is InChI=1S/C20H26N2O2S/c23-19(17-6-3-11-25-17)15-7-8-16-14-5-2-10-21-9-1-4-13(18(14)21)12-22(16)20(15)24/h3,6,11,13-16,18H,1-2,4-5,7-10,12H2/t13-,14+,15?,16+,18-/m0/s1.
What are the key properties of (1R,2R,9S,17S)-5-(thiophene-2-carbonyl)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
(1R,2R,9S,17S)-5-(thiophene-2-carbonyl)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one has a molecular weight of 358.51 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9S,17S)-5-(thiophene-2-carbonyl)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one is sourced from PubChem (CID 70688007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).