1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-thiophen-2-ylpropan-1-one

C23H25N3OS — CID 58078521

IUPAC1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESC[C@@H]1CCN(C(=O)CCc2cccs2)C[C@@H]1n1ccc2cnc3c(c21)C=CC3
InChIInChI=1S/C23H25N3OS/c1-16-9-11-25(22(27)8-7-18-4-3-13-28-18)15-21(16)26-12-10-17-14-24-20-6-2-5-19(20)23(17)26/h2-5,10,12-14,16,21H,6-9,11,15H2,1H3/t16-,21+/m1/s1
InChIKeyOQAWEAQKVUDGHW-IERDGZPVSA-N
MW391.54 g/mol
LogP4.71
Rot. Bonds4

About 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-thiophen-2-ylpropan-1-one

1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 58078521) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID58078521
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESC[C@@H]1CCN(C(=O)CCc2cccs2)C[C@@H]1n1ccc2cnc3c(c21)C=CC3
InChIInChI=1S/C23H25N3OS/c1-16-9-11-25(22(27)8-7-18-4-3-13-28-18)15-21(16)26-12-10-17-14-24-20-6-2-5-19(20)23(17)26/h2-5,10,12-14,16,21H,6-9,11,15H2,1H3/t16-,21+/m1/s1
InChIKeyOQAWEAQKVUDGHW-IERDGZPVSA-N
XLogP4.71
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-thiophen-2-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-thiophen-2-ylpropan-1-one (CID 58078521) is 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-thiophen-2-ylpropan-1-one is C[C@@H]1CCN(C(=O)CCc2cccs2)C[C@@H]1n1ccc2cnc3c(c21)C=CC3.
What is the InChIKey of 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is OQAWEAQKVUDGHW-IERDGZPVSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-16-9-11-25(22(27)8-7-18-4-3-13-28-18)15-21(16)26-12-10-17-14-24-20-6-2-5-19(20)23(17)26/h2-5,10,12-14,16,21H,6-9,11,15H2,1H3/t16-,21+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 391.54 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 58078521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).