12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C14H16N8 — CID 58558006

IUPAC12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCC[C@@H]1C[C@H](N=[N+]=[N-])CN1c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/C14H16N8/c1-2-10-5-9(19-20-15)8-21(10)13-7-17-12-6-18-14-11(22(12)13)3-4-16-14/h3-4,6-7,9-10,16H,2,5,8H2,1H3/t9-,10+/m0/s1
InChIKeyGWORZQRQPKVPIQ-VHSXEESVSA-N
MW296.34 g/mol
LogP2.88
Rot. Bonds3

About 12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 58558006) has the molecular formula C14H16N8 and a molecular weight of 296.34 g/mol. Its IUPAC name is 12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID58558006
Molecular FormulaC14H16N8
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCC[C@@H]1C[C@H](N=[N+]=[N-])CN1c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/C14H16N8/c1-2-10-5-9(19-20-15)8-21(10)13-7-17-12-6-18-14-11(22(12)13)3-4-16-14/h3-4,6-7,9-10,16H,2,5,8H2,1H3/t9-,10+/m0/s1
InChIKeyGWORZQRQPKVPIQ-VHSXEESVSA-N
XLogP2.88
TPSA97.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 58558006) is 12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CC[C@@H]1C[C@H](N=[N+]=[N-])CN1c1cnc2cnc3[nH]ccc3n12.
What is the InChIKey of 12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is GWORZQRQPKVPIQ-VHSXEESVSA-N. The full InChI is InChI=1S/C14H16N8/c1-2-10-5-9(19-20-15)8-21(10)13-7-17-12-6-18-14-11(22(12)13)3-4-16-14/h3-4,6-7,9-10,16H,2,5,8H2,1H3/t9-,10+/m0/s1.
What are the key properties of 12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 296.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 58558006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).