(1R,9S)-5-(2-methylpropyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one

C18H24N4O2S — CID 163336386

IUPAC(1R,9S)-5-(2-methylpropyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one
SMILESCC(C)Cn1nc2n(c1=O)C[C@H]1CC[C@@H](C2)N1C(=O)Cc1ccsc1
InChIInChI=1S/C18H24N4O2S/c1-12(2)9-21-18(24)20-10-15-4-3-14(8-16(20)19-21)22(15)17(23)7-13-5-6-25-11-13/h5-6,11-12,14-15H,3-4,7-10H2,1-2H3/t14-,15+/m0/s1
InChIKeyXGURDVTWBXTDLZ-LSDHHAIUSA-N
MW360.48 g/mol
LogP1.92
Rot. Bonds4

About (1R,9S)-5-(2-methylpropyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one

(1R,9S)-5-(2-methylpropyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one (PubChem CID 163336386) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is (1R,9S)-5-(2-methylpropyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one.

Molecular Properties

Compound Name(1R,9S)-5-(2-methylpropyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one
PubChem CID163336386
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name(1R,9S)-5-(2-methylpropyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one
SMILESCC(C)Cn1nc2n(c1=O)C[C@H]1CC[C@@H](C2)N1C(=O)Cc1ccsc1
InChIInChI=1S/C18H24N4O2S/c1-12(2)9-21-18(24)20-10-15-4-3-14(8-16(20)19-21)22(15)17(23)7-13-5-6-25-11-13/h5-6,11-12,14-15H,3-4,7-10H2,1-2H3/t14-,15+/m0/s1
InChIKeyXGURDVTWBXTDLZ-LSDHHAIUSA-N
XLogP1.92
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-5-(2-methylpropyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-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,9S)-5-(2-methylpropyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one?
The IUPAC name of (1R,9S)-5-(2-methylpropyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one (CID 163336386) is (1R,9S)-5-(2-methylpropyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one.
What is the SMILES notation for (1R,9S)-5-(2-methylpropyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one?
The canonical SMILES for (1R,9S)-5-(2-methylpropyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one is CC(C)Cn1nc2n(c1=O)C[C@H]1CC[C@@H](C2)N1C(=O)Cc1ccsc1.
What is the InChIKey of (1R,9S)-5-(2-methylpropyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one?
The InChIKey is XGURDVTWBXTDLZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-12(2)9-21-18(24)20-10-15-4-3-14(8-16(20)19-21)22(15)17(23)7-13-5-6-25-11-13/h5-6,11-12,14-15H,3-4,7-10H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (1R,9S)-5-(2-methylpropyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one?
(1R,9S)-5-(2-methylpropyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one has a molecular weight of 360.48 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-(2-methylpropyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one is sourced from PubChem (CID 163336386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).