Benzyl (3S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C₃₆H₄₀N₁₀O₂ — CID 158781518

About Benzyl (3S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

Benzyl (3S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 158781518) has the molecular formula C₃₆H₄₀N₁₀O₂ and a molecular weight of 644.78 g/mol. Its IUPAC name is benzyl (3S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

• Compound Name: Benzyl (3S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• PubChem CID: 158781518
• Molecular Formula: C₃₆H₄₀N₁₀O₂
• Molecular Weight: 644.78 g/mol
• Exact Mass: 644.33
• IUPAC Name: benzyl (3S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• SMILES: CC[C@@H]1CN(C(=O)OCc2ccccc2)CC1c1cnc2cnc3[nH]ccc3n12.CC[C@@H]1CNCC1c1cnc2cnc3[nH]ccc3n12
• InChI: InChI=1S/C22H23N5O2.C14H17N5/c1-2-16-12-26(22(28)29-14-15-6-4-3-5-7-15)13-17(16)19-10-24-20-11-25-21-18(27(19)20)8-9-23-21;1-2-9-5-15-6-10(9)12-7-17-13-8-18-14-11(19(12)13)3-4-16-14/h3-11,16-17,23H,2,12-14H2,1H3;3-4,7-10,15-16H,2,5-6H2,1H3/t16-,17?;9-,10?/m11/s1
• InChIKey: IRDHNMQGLSPBDT-PDNKWJCSSA-N
• XLogP: 5.90
• TPSA: 133.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.78
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of Benzyl (3S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The IUPAC name of Benzyl (3S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 158781518) is benzyl (3S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;12-[(4S)-4-ethylpyrrolidin-3-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 Benzyl (3S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The canonical SMILES for Benzyl (3S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CC[C@@H]1CN(C(=O)OCc2ccccc2)CC1c1cnc2cnc3[nH]ccc3n12.CC[C@@H]1CNCC1c1cnc2cnc3[nH]ccc3n12.

What is the InChIKey of Benzyl (3S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The InChIKey is IRDHNMQGLSPBDT-PDNKWJCSSA-N. The full InChI is InChI=1S/C22H23N5O2.C14H17N5/c1-2-16-12-26(22(28)29-14-15-6-4-3-5-7-15)13-17(16)19-10-24-20-11-25-21-18(27(19)20)8-9-23-21;1-2-9-5-15-6-10(9)12-7-17-13-8-18-14-11(19(12)13)3-4-16-14/h3-11,16-17,23H,2,12-14H2,1H3;3-4,7-10,15-16H,2,5-6H2,1H3/t16-,17?;9-,10?/m11/s1.

What are the key properties of Benzyl (3S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

Benzyl (3S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 644.78 g/mol, XLogP of 5.90, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl (3S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 158781518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158781518 — identifiers, structure, computed properties (public domain)

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