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

C24H26N6O3 — CID 86296449

IUPAC1-[(2R,4R)-4-hydroxy-2-[10-(4-morpholin-4-ylphenyl)-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(N3CCOCC3)cc2)c2cnc3[nH]ccc3n12
InChIInChI=1S/C24H26N6O3/c1-15(31)29-14-18(32)12-20(29)24-27-22(21-13-26-23-19(30(21)24)6-7-25-23)16-2-4-17(5-3-16)28-8-10-33-11-9-28/h2-7,13,18,20,25,32H,8-12,14H2,1H3/t18-,20-/m1/s1
InChIKeyIFOGSBIDVYFDCO-UYAOXDASSA-N
MW446.51 g/mol
LogP2.37
Rot. Bonds3

About 1-[(2R,4R)-4-hydroxy-2-[10-(4-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-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 86296449) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1-[(2R,4R)-4-hydroxy-2-[10-(4-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-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 CID86296449
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name1-[(2R,4R)-4-hydroxy-2-[10-(4-morpholin-4-ylphenyl)-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(N3CCOCC3)cc2)c2cnc3[nH]ccc3n12
InChIInChI=1S/C24H26N6O3/c1-15(31)29-14-18(32)12-20(29)24-27-22(21-13-26-23-19(30(21)24)6-7-25-23)16-2-4-17(5-3-16)28-8-10-33-11-9-28/h2-7,13,18,20,25,32H,8-12,14H2,1H3/t18-,20-/m1/s1
InChIKeyIFOGSBIDVYFDCO-UYAOXDASSA-N
XLogP2.37
TPSA98.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(2R,4R)-4-hydroxy-2-[10-(4-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-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 86296449) is 1-[(2R,4R)-4-hydroxy-2-[10-(4-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-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(N3CCOCC3)cc2)c2cnc3[nH]ccc3n12.
What is the InChIKey of 1-[(2R,4R)-4-hydroxy-2-[10-(4-morpholin-4-ylphenyl)-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 IFOGSBIDVYFDCO-UYAOXDASSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-15(31)29-14-18(32)12-20(29)24-27-22(21-13-26-23-19(30(21)24)6-7-25-23)16-2-4-17(5-3-16)28-8-10-33-11-9-28/h2-7,13,18,20,25,32H,8-12,14H2,1H3/t18-,20-/m1/s1.
What are the key properties of 1-[(2R,4R)-4-hydroxy-2-[10-(4-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-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 446.51 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-4-hydroxy-2-[10-(4-morpholin-4-ylphenyl)-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 86296449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).