4-[(1R,3R,4S)-3-ethyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxybenzonitrile

C22H21N5O — CID 58557644

IUPAC4-[(1R,3R,4S)-3-ethyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxybenzonitrile
SMILESCC[C@@H]1C[C@@H](Oc2ccc(C#N)cc2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C22H21N5O/c1-2-15-9-18(28-17-5-3-14(11-23)4-6-17)10-19(15)22-26-13-16-12-25-21-20(27(16)22)7-8-24-21/h3-8,12-13,15,18-19,24H,2,9-10H2,1H3/t15-,18-,19+/m1/s1
InChIKeyKKVPZOZMCXOHCW-LZQZEXGQSA-N
MW371.44 g/mol
LogP4.43
Rot. Bonds4

About 4-[(1R,3R,4S)-3-ethyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxybenzonitrile

4-[(1R,3R,4S)-3-ethyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxybenzonitrile (PubChem CID 58557644) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-[(1R,3R,4S)-3-ethyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxybenzonitrile.

Molecular Properties

Compound Name4-[(1R,3R,4S)-3-ethyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxybenzonitrile
PubChem CID58557644
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name4-[(1R,3R,4S)-3-ethyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxybenzonitrile
SMILESCC[C@@H]1C[C@@H](Oc2ccc(C#N)cc2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C22H21N5O/c1-2-15-9-18(28-17-5-3-14(11-23)4-6-17)10-19(15)22-26-13-16-12-25-21-20(27(16)22)7-8-24-21/h3-8,12-13,15,18-19,24H,2,9-10H2,1H3/t15-,18-,19+/m1/s1
InChIKeyKKVPZOZMCXOHCW-LZQZEXGQSA-N
XLogP4.43
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(1R,3R,4S)-3-ethyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxybenzonitrile with MolForge

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Related Compounds

12-[(1S,2R,4R)-2-ethyl-4-pyrazin-2-yloxycyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 141383226
[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] 4-cyanopiperidine-1-carboxylate
CID 137156919
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
12-[4-(2,2-difluoroethoxy)-2-ethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 137047777
5-[2-[(1R,3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethoxy]pyrazine-2-carbonitrile
CID 137466117
5-[[(1R,3S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]amino]pyrazine-2-carbonitrile;5-[[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]amino]pyrazine-2-carbonitrile
CID 158359538
6-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 137118597
4-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxythiane 1,1-dioxide
CID 137131608
[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] N-methyl-N-(oxetan-3-yl)carbamate
CID 137158358
[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] N-[3-(dimethylamino)propyl]carbamate
CID 136643698
2-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile
CID 58557153
12-[(3R,4S)-4-ethenylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 163995023

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3R,4S)-3-ethyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxybenzonitrile?
The IUPAC name of 4-[(1R,3R,4S)-3-ethyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxybenzonitrile (CID 58557644) is 4-[(1R,3R,4S)-3-ethyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxybenzonitrile.
What is the SMILES notation for 4-[(1R,3R,4S)-3-ethyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxybenzonitrile?
The canonical SMILES for 4-[(1R,3R,4S)-3-ethyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxybenzonitrile is CC[C@@H]1C[C@@H](Oc2ccc(C#N)cc2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12.
What is the InChIKey of 4-[(1R,3R,4S)-3-ethyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxybenzonitrile?
The InChIKey is KKVPZOZMCXOHCW-LZQZEXGQSA-N. The full InChI is InChI=1S/C22H21N5O/c1-2-15-9-18(28-17-5-3-14(11-23)4-6-17)10-19(15)22-26-13-16-12-25-21-20(27(16)22)7-8-24-21/h3-8,12-13,15,18-19,24H,2,9-10H2,1H3/t15-,18-,19+/m1/s1.
What are the key properties of 4-[(1R,3R,4S)-3-ethyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxybenzonitrile?
4-[(1R,3R,4S)-3-ethyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxybenzonitrile has a molecular weight of 371.44 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3R,4S)-3-ethyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxybenzonitrile is sourced from PubChem (CID 58557644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).