6-[(1R,3R,4S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-propan-2-ylcyclopentyl]oxypyridine-3-carbonitrile

C21H21N7O — CID 166968021

IUPAC6-[(1R,3R,4S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-propan-2-ylcyclopentyl]oxypyridine-3-carbonitrile
SMILESCC(C)[C@@H]1C[C@@H](Oc2ccc(C#N)cn2)C[C@H]1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C21H21N7O/c1-12(2)15-7-14(29-19-4-3-13(9-22)10-24-19)8-16(15)21-27-26-18-11-25-20-17(28(18)21)5-6-23-20/h3-6,10-12,14-16,23H,7-8H2,1-2H3/t14-,15+,16-/m1/s1
InChIKeyUTIPNVURTSRYSC-OWCLPIDISA-N
MW387.45 g/mol
LogP3.47
Rot. Bonds4

About 6-[(1R,3R,4S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-propan-2-ylcyclopentyl]oxypyridine-3-carbonitrile

6-[(1R,3R,4S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-propan-2-ylcyclopentyl]oxypyridine-3-carbonitrile (PubChem CID 166968021) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 6-[(1R,3R,4S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-propan-2-ylcyclopentyl]oxypyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1R,3R,4S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-propan-2-ylcyclopentyl]oxypyridine-3-carbonitrile
PubChem CID166968021
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name6-[(1R,3R,4S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-propan-2-ylcyclopentyl]oxypyridine-3-carbonitrile
SMILESCC(C)[C@@H]1C[C@@H](Oc2ccc(C#N)cn2)C[C@H]1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C21H21N7O/c1-12(2)15-7-14(29-19-4-3-13(9-22)10-24-19)8-16(15)21-27-26-18-11-25-20-17(28(18)21)5-6-23-20/h3-6,10-12,14-16,23H,7-8H2,1-2H3/t14-,15+,16-/m1/s1
InChIKeyUTIPNVURTSRYSC-OWCLPIDISA-N
XLogP3.47
TPSA104.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(1R,3R,4S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-propan-2-ylcyclopentyl]oxypyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,3R,4S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-propan-2-ylcyclopentyl]oxypyridine-3-carbonitrile?
The IUPAC name of 6-[(1R,3R,4S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-propan-2-ylcyclopentyl]oxypyridine-3-carbonitrile (CID 166968021) is 6-[(1R,3R,4S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-propan-2-ylcyclopentyl]oxypyridine-3-carbonitrile.
What is the SMILES notation for 6-[(1R,3R,4S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-propan-2-ylcyclopentyl]oxypyridine-3-carbonitrile?
The canonical SMILES for 6-[(1R,3R,4S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-propan-2-ylcyclopentyl]oxypyridine-3-carbonitrile is CC(C)[C@@H]1C[C@@H](Oc2ccc(C#N)cn2)C[C@H]1c1nnc2cnc3[nH]ccc3n12.
What is the InChIKey of 6-[(1R,3R,4S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-propan-2-ylcyclopentyl]oxypyridine-3-carbonitrile?
The InChIKey is UTIPNVURTSRYSC-OWCLPIDISA-N. The full InChI is InChI=1S/C21H21N7O/c1-12(2)15-7-14(29-19-4-3-13(9-22)10-24-19)8-16(15)21-27-26-18-11-25-20-17(28(18)21)5-6-23-20/h3-6,10-12,14-16,23H,7-8H2,1-2H3/t14-,15+,16-/m1/s1.
What are the key properties of 6-[(1R,3R,4S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-propan-2-ylcyclopentyl]oxypyridine-3-carbonitrile?
6-[(1R,3R,4S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-propan-2-ylcyclopentyl]oxypyridine-3-carbonitrile has a molecular weight of 387.45 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,3R,4S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-propan-2-ylcyclopentyl]oxypyridine-3-carbonitrile is sourced from PubChem (CID 166968021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).