1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone

C23H22N8O2 — CID 86297831

IUPAC1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](O)C[C@@H]1c1nc(-c2ccc(Cn3nccn3)cc2)c2cnc3[nH]ccc3n12
InChIInChI=1S/C23H22N8O2/c1-14(32)29-13-17(33)10-19(29)23-28-21(20-11-25-22-18(31(20)23)6-7-24-22)16-4-2-15(3-5-16)12-30-26-8-9-27-30/h2-9,11,17,19,24,33H,10,12-13H2,1H3/t17-,19-/m1/s1
InChIKeySKKLPEMSRSOGFJ-IEBWSBKVSA-N
MW442.48 g/mol
LogP2.17
Rot. Bonds4

About 1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone

1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone (PubChem CID 86297831) has the molecular formula C23H22N8O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone
PubChem CID86297831
Molecular FormulaC23H22N8O2
Molecular Weight442.48 g/mol
Exact Mass442.19
IUPAC Name1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](O)C[C@@H]1c1nc(-c2ccc(Cn3nccn3)cc2)c2cnc3[nH]ccc3n12
InChIInChI=1S/C23H22N8O2/c1-14(32)29-13-17(33)10-19(29)23-28-21(20-11-25-22-18(31(20)23)6-7-24-22)16-4-2-15(3-5-16)12-30-26-8-9-27-30/h2-9,11,17,19,24,33H,10,12-13H2,1H3/t17-,19-/m1/s1
InChIKeySKKLPEMSRSOGFJ-IEBWSBKVSA-N
XLogP2.17
TPSA117.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone (CID 86297831) is 1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1C[C@H](O)C[C@@H]1c1nc(-c2ccc(Cn3nccn3)cc2)c2cnc3[nH]ccc3n12.
What is the InChIKey of 1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is SKKLPEMSRSOGFJ-IEBWSBKVSA-N. The full InChI is InChI=1S/C23H22N8O2/c1-14(32)29-13-17(33)10-19(29)23-28-21(20-11-25-22-18(31(20)23)6-7-24-22)16-4-2-15(3-5-16)12-30-26-8-9-27-30/h2-9,11,17,19,24,33H,10,12-13H2,1H3/t17-,19-/m1/s1.
What are the key properties of 1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone?
1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 442.48 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 86297831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).