(1R,2S,8R,9S)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride

C19H26ClN3O2S — CID 171709507

IUPAC(1R,2S,8R,9S)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride
SMILESCl.O=C([C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCC(=O)N21)N1CCc2sccc2C1
InChIInChI=1S/C19H25N3O2S.ClH/c23-17-3-1-2-15-13-8-14(10-20-9-13)18(22(15)17)19(24)21-6-4-16-12(11-21)5-7-25-16;/h5,7,13-15,18,20H,1-4,6,8-11H2;1H/t13-,14+,15+,18-;/m1./s1
InChIKeyRATDVRIITROUCH-YGSAXECMSA-N
MW395.96 g/mol
LogP2.04
Rot. Bonds1

About (1R,2S,8R,9S)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride

(1R,2S,8R,9S)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride (PubChem CID 171709507) has the molecular formula C19H26ClN3O2S and a molecular weight of 395.96 g/mol. Its IUPAC name is (1R,2S,8R,9S)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride.

Molecular Properties

Compound Name(1R,2S,8R,9S)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride
PubChem CID171709507
Molecular FormulaC19H26ClN3O2S
Molecular Weight395.96 g/mol
Exact Mass395.14
IUPAC Name(1R,2S,8R,9S)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride
SMILESCl.O=C([C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCC(=O)N21)N1CCc2sccc2C1
InChIInChI=1S/C19H25N3O2S.ClH/c23-17-3-1-2-15-13-8-14(10-20-9-13)18(22(15)17)19(24)21-6-4-16-12(11-21)5-7-25-16;/h5,7,13-15,18,20H,1-4,6,8-11H2;1H/t13-,14+,15+,18-;/m1./s1
InChIKeyRATDVRIITROUCH-YGSAXECMSA-N
XLogP2.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.96
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2S,8R,9S)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride with MolForge

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Related Compounds

(1R,2S,8R,9S)-8-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride
CID 171710683
(1R,2S,8R,9S)-8-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride
CID 171709757
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl(pyrrolidin-3-yl)methanone;hydrochloride
CID 119700115
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(2R,4R)-4-hydroxypyrrolidin-2-yl]methanone
CID 28943586
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(2-methylpyrrolidin-3-yl)methanone
CID 79383461
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone
CID 126428052
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119700097
2-(4-chlorophenyl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;hydrochloride
CID 171706757
[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 155493695
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
CID 34989712
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
CID 56812849
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methanone
CID 171995342

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R,9S)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride?
The IUPAC name of (1R,2S,8R,9S)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride (CID 171709507) is (1R,2S,8R,9S)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride.
What is the SMILES notation for (1R,2S,8R,9S)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride?
The canonical SMILES for (1R,2S,8R,9S)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride is Cl.O=C([C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCC(=O)N21)N1CCc2sccc2C1.
What is the InChIKey of (1R,2S,8R,9S)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride?
The InChIKey is RATDVRIITROUCH-YGSAXECMSA-N. The full InChI is InChI=1S/C19H25N3O2S.ClH/c23-17-3-1-2-15-13-8-14(10-20-9-13)18(22(15)17)19(24)21-6-4-16-12(11-21)5-7-25-16;/h5,7,13-15,18,20H,1-4,6,8-11H2;1H/t13-,14+,15+,18-;/m1./s1.
What are the key properties of (1R,2S,8R,9S)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride?
(1R,2S,8R,9S)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride has a molecular weight of 395.96 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,9S)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride is sourced from PubChem (CID 171709507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).