6-[(1S,5R)-8-(2-hydroxy-4-methylphenoxy)-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;6-[(1S,5R)-8-[2-(methoxymethoxy)-4-methylphenoxy]-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;tritium monohydride;uranium

C42H48N6O5U — CID 157351646

IUPAC6-[(1S,5R)-8-(2-hydroxy-4-methylphenoxy)-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;6-[(1S,5R)-8-[2-(methoxymethoxy)-4-methylphenoxy]-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;tritium monohydride;uranium
SMILESCOCOc1cc(C)ccc1OC1[C@@H]2CC[C@H]1CN(c1ccc(C#N)cn1)C2.Cc1ccc(OC2[C@@H]3CC[C@H]2CN(c2ccc(C#N)cn2)C3)c(O)c1.[H][3H].[U]
InChIInChI=1S/C22H25N3O3.C20H21N3O2.U.H2/c1-15-3-7-19(20(9-15)27-14-26-2)28-22-17-5-6-18(22)13-25(12-17)21-8-4-16(10-23)11-24-21;1-13-2-6-18(17(24)8-13)25-20-15-4-5-16(20)12-23(11-15)19-7-3-14(9-21)10-22-19;;/h3-4,7-9,11,17-18,22H,5-6,12-14H2,1-2H3;2-3,6-8,10,15-16,20,24H,4-5,11-12H2,1H3;;1H/t17-,18+,22?;15-,16+,20?;;/i;;;1+2
InChIKeyBHPJWZVZNLSVHQ-GYIVEMCOSA-N
MW956.92 g/mol
LogP7.05
Rot. Bonds9

About 6-[(1S,5R)-8-(2-hydroxy-4-methylphenoxy)-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;6-[(1S,5R)-8-[2-(methoxymethoxy)-4-methylphenoxy]-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;tritium monohydride;uranium

6-[(1S,5R)-8-(2-hydroxy-4-methylphenoxy)-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;6-[(1S,5R)-8-[2-(methoxymethoxy)-4-methylphenoxy]-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;tritium monohydride;uranium (PubChem CID 157351646) has the molecular formula C42H48N6O5U and a molecular weight of 956.92 g/mol. Its IUPAC name is 6-[(1S,5R)-8-(2-hydroxy-4-methylphenoxy)-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;6-[(1S,5R)-8-[2-(methoxymethoxy)-4-methylphenoxy]-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;tritium monohydride;uranium.

Molecular Properties

Compound Name6-[(1S,5R)-8-(2-hydroxy-4-methylphenoxy)-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;6-[(1S,5R)-8-[2-(methoxymethoxy)-4-methylphenoxy]-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;tritium monohydride;uranium
PubChem CID157351646
Molecular FormulaC42H48N6O5U
Molecular Weight956.92 g/mol
Exact Mass956.43
IUPAC Name6-[(1S,5R)-8-(2-hydroxy-4-methylphenoxy)-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;6-[(1S,5R)-8-[2-(methoxymethoxy)-4-methylphenoxy]-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;tritium monohydride;uranium
SMILESCOCOc1cc(C)ccc1OC1[C@@H]2CC[C@H]1CN(c1ccc(C#N)cn1)C2.Cc1ccc(OC2[C@@H]3CC[C@H]2CN(c2ccc(C#N)cn2)C3)c(O)c1.[H][3H].[U]
InChIInChI=1S/C22H25N3O3.C20H21N3O2.U.H2/c1-15-3-7-19(20(9-15)27-14-26-2)28-22-17-5-6-18(22)13-25(12-17)21-8-4-16(10-23)11-24-21;1-13-2-6-18(17(24)8-13)25-20-15-4-5-16(20)12-23(11-15)19-7-3-14(9-21)10-22-19;;/h3-4,7-9,11,17-18,22H,5-6,12-14H2,1-2H3;2-3,6-8,10,15-16,20,24H,4-5,11-12H2,1H3;;1H/t17-,18+,22?;15-,16+,20?;;/i;;;1+2
InChIKeyBHPJWZVZNLSVHQ-GYIVEMCOSA-N
XLogP7.05
TPSA136.99 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.92
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-[(1S,5R)-8-(2-hydroxy-4-methylphenoxy)-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;6-[(1S,5R)-8-[2-(methoxymethoxy)-4-methylphenoxy]-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;tritium monohydride;uranium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,5R)-8-(2-hydroxy-4-methylphenoxy)-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;6-[(1S,5R)-8-[2-(methoxymethoxy)-4-methylphenoxy]-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;tritium monohydride;uranium?
The IUPAC name of 6-[(1S,5R)-8-(2-hydroxy-4-methylphenoxy)-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;6-[(1S,5R)-8-[2-(methoxymethoxy)-4-methylphenoxy]-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;tritium monohydride;uranium (CID 157351646) is 6-[(1S,5R)-8-(2-hydroxy-4-methylphenoxy)-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;6-[(1S,5R)-8-[2-(methoxymethoxy)-4-methylphenoxy]-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;tritium monohydride;uranium.
What is the SMILES notation for 6-[(1S,5R)-8-(2-hydroxy-4-methylphenoxy)-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;6-[(1S,5R)-8-[2-(methoxymethoxy)-4-methylphenoxy]-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;tritium monohydride;uranium?
The canonical SMILES for 6-[(1S,5R)-8-(2-hydroxy-4-methylphenoxy)-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;6-[(1S,5R)-8-[2-(methoxymethoxy)-4-methylphenoxy]-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;tritium monohydride;uranium is COCOc1cc(C)ccc1OC1[C@@H]2CC[C@H]1CN(c1ccc(C#N)cn1)C2.Cc1ccc(OC2[C@@H]3CC[C@H]2CN(c2ccc(C#N)cn2)C3)c(O)c1.[H][3H].[U].
What is the InChIKey of 6-[(1S,5R)-8-(2-hydroxy-4-methylphenoxy)-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;6-[(1S,5R)-8-[2-(methoxymethoxy)-4-methylphenoxy]-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;tritium monohydride;uranium?
The InChIKey is BHPJWZVZNLSVHQ-GYIVEMCOSA-N. The full InChI is InChI=1S/C22H25N3O3.C20H21N3O2.U.H2/c1-15-3-7-19(20(9-15)27-14-26-2)28-22-17-5-6-18(22)13-25(12-17)21-8-4-16(10-23)11-24-21;1-13-2-6-18(17(24)8-13)25-20-15-4-5-16(20)12-23(11-15)19-7-3-14(9-21)10-22-19;;/h3-4,7-9,11,17-18,22H,5-6,12-14H2,1-2H3;2-3,6-8,10,15-16,20,24H,4-5,11-12H2,1H3;;1H/t17-,18+,22?;15-,16+,20?;;/i;;;1+2.
What are the key properties of 6-[(1S,5R)-8-(2-hydroxy-4-methylphenoxy)-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;6-[(1S,5R)-8-[2-(methoxymethoxy)-4-methylphenoxy]-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;tritium monohydride;uranium?
6-[(1S,5R)-8-(2-hydroxy-4-methylphenoxy)-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;6-[(1S,5R)-8-[2-(methoxymethoxy)-4-methylphenoxy]-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;tritium monohydride;uranium has a molecular weight of 956.92 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,5R)-8-(2-hydroxy-4-methylphenoxy)-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;6-[(1S,5R)-8-[2-(methoxymethoxy)-4-methylphenoxy]-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;tritium monohydride;uranium is sourced from PubChem (CID 157351646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).