12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine

C26H32N16 — CID 162176093

About 12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine

12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine (PubChem CID 162176093) has the molecular formula C26H32N16 and a molecular weight of 568.65 g/mol. Its IUPAC name is 12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine.

Molecular Properties

• Compound Name: 12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine
• PubChem CID: 162176093
• Molecular Formula: C26H32N16
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.30
• IUPAC Name: 12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine
• SMILES: CC[C@@H]1C[C@H](N)CN1c1nnc2cnc3[nH]ccc3n12.CC[C@@H]1C[C@H](N=[N+]=[N-])CN1c1nnc2cnc3[nH]ccc3n12
• InChI: InChI=1S/C13H15N9.C13H17N7/c1-2-9-5-8(17-20-14)7-21(9)13-19-18-11-6-16-12-10(22(11)13)3-4-15-12;1-2-9-5-8(14)7-19(9)13-18-17-11-6-16-12-10(20(11)13)3-4-15-12/h3-4,6,8-9,15H,2,5,7H2,1H3;3-4,6,8-9,15H,2,5,7,14H2,1H3/t2*8-,9+/m00/s1
• InChIKey: ZOKLWHJMPUEBRH-RRJLPQFNSA-N
• XLogP: 3.19
• TPSA: 199.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of 12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine?

The IUPAC name of 12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine (CID 162176093) is 12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine.

What is the SMILES notation for 12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine?

The canonical SMILES for 12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine is CC[C@@H]1C[C@H](N)CN1c1nnc2cnc3[nH]ccc3n12.CC[C@@H]1C[C@H](N=[N+]=[N-])CN1c1nnc2cnc3[nH]ccc3n12.

What is the InChIKey of 12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine?

The InChIKey is ZOKLWHJMPUEBRH-RRJLPQFNSA-N. The full InChI is InChI=1S/C13H15N9.C13H17N7/c1-2-9-5-8(17-20-14)7-21(9)13-19-18-11-6-16-12-10(22(11)13)3-4-15-12;1-2-9-5-8(14)7-19(9)13-18-17-11-6-16-12-10(20(11)13)3-4-15-12/h3-4,6,8-9,15H,2,5,7H2,1H3;3-4,6,8-9,15H,2,5,7,14H2,1H3/t2*8-,9+/m00/s1.

What are the key properties of 12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine?

12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine has a molecular weight of 568.65 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine is sourced from PubChem (CID 162176093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).