[(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperidin-1-yl)methanone;dihydrochloride

C23H27Cl2N3OS — CID 167516021

IUPAC[(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperidin-1-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C([C@H]1C[C@@H](c2ccccc2)CN1)N1CCC(c2nccc3ccsc23)CC1
InChIInChI=1S/C23H25N3OS.2ClH/c27-23(20-14-19(15-25-20)16-4-2-1-3-5-16)26-11-7-17(8-12-26)21-22-18(6-10-24-21)9-13-28-22;;/h1-6,9-10,13,17,19-20,25H,7-8,11-12,14-15H2;2*1H/t19-,20-;;/m1../s1
InChIKeyGHUVKZWBHOKQLR-WUMQWIPTSA-N
MW464.46 g/mol
LogP4.99
Rot. Bonds3

About [(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperidin-1-yl)methanone;dihydrochloride

[(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperidin-1-yl)methanone;dihydrochloride (PubChem CID 167516021) has the molecular formula C23H27Cl2N3OS and a molecular weight of 464.46 g/mol. Its IUPAC name is [(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperidin-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperidin-1-yl)methanone;dihydrochloride
PubChem CID167516021
Molecular FormulaC23H27Cl2N3OS
Molecular Weight464.46 g/mol
Exact Mass463.13
IUPAC Name[(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperidin-1-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C([C@H]1C[C@@H](c2ccccc2)CN1)N1CCC(c2nccc3ccsc23)CC1
InChIInChI=1S/C23H25N3OS.2ClH/c27-23(20-14-19(15-25-20)16-4-2-1-3-5-16)26-11-7-17(8-12-26)21-22-18(6-10-24-21)9-13-28-22;;/h1-6,9-10,13,17,19-20,25H,7-8,11-12,14-15H2;2*1H/t19-,20-;;/m1../s1
InChIKeyGHUVKZWBHOKQLR-WUMQWIPTSA-N
XLogP4.99
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperidin-1-yl)methanone;dihydrochloride?
The IUPAC name of [(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperidin-1-yl)methanone;dihydrochloride (CID 167516021) is [(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperidin-1-yl)methanone;dihydrochloride.
What is the SMILES notation for [(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperidin-1-yl)methanone;dihydrochloride?
The canonical SMILES for [(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperidin-1-yl)methanone;dihydrochloride is Cl.Cl.O=C([C@H]1C[C@@H](c2ccccc2)CN1)N1CCC(c2nccc3ccsc23)CC1.
What is the InChIKey of [(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperidin-1-yl)methanone;dihydrochloride?
The InChIKey is GHUVKZWBHOKQLR-WUMQWIPTSA-N. The full InChI is InChI=1S/C23H25N3OS.2ClH/c27-23(20-14-19(15-25-20)16-4-2-1-3-5-16)26-11-7-17(8-12-26)21-22-18(6-10-24-21)9-13-28-22;;/h1-6,9-10,13,17,19-20,25H,7-8,11-12,14-15H2;2*1H/t19-,20-;;/m1../s1.
What are the key properties of [(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperidin-1-yl)methanone;dihydrochloride?
[(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperidin-1-yl)methanone;dihydrochloride has a molecular weight of 464.46 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperidin-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 167516021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).