1-[(2R,4R)-4-hydroxy-2-[10-[4-(2-methylmorpholin-4-yl)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

C25H28N6O3 — CID 86297421

IUPAC1-[(2R,4R)-4-hydroxy-2-[10-[4-(2-methylmorpholin-4-yl)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(N3CCOC(C)C3)cc2)c2cnc3[nH]ccc3n12
InChIInChI=1S/C25H28N6O3/c1-15-13-29(9-10-34-15)18-5-3-17(4-6-18)23-22-12-27-24-20(7-8-26-24)31(22)25(28-23)21-11-19(33)14-30(21)16(2)32/h3-8,12,15,19,21,26,33H,9-11,13-14H2,1-2H3/t15?,19-,21-/m1/s1
InChIKeyDGWYANHEUOCKAP-AIEAQGLASA-N
MW460.54 g/mol
LogP2.76
Rot. Bonds3

About 1-[(2R,4R)-4-hydroxy-2-[10-[4-(2-methylmorpholin-4-yl)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-(2-methylmorpholin-4-yl)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 86297421) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 1-[(2R,4R)-4-hydroxy-2-[10-[4-(2-methylmorpholin-4-yl)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-(2-methylmorpholin-4-yl)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 CID86297421
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name1-[(2R,4R)-4-hydroxy-2-[10-[4-(2-methylmorpholin-4-yl)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(N3CCOC(C)C3)cc2)c2cnc3[nH]ccc3n12
InChIInChI=1S/C25H28N6O3/c1-15-13-29(9-10-34-15)18-5-3-17(4-6-18)23-22-12-27-24-20(7-8-26-24)31(22)25(28-23)21-11-19(33)14-30(21)16(2)32/h3-8,12,15,19,21,26,33H,9-11,13-14H2,1-2H3/t15?,19-,21-/m1/s1
InChIKeyDGWYANHEUOCKAP-AIEAQGLASA-N
XLogP2.76
TPSA98.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(2R,4R)-4-hydroxy-2-[10-[4-(2-methylmorpholin-4-yl)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-(2-methylmorpholin-4-yl)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-(2-methylmorpholin-4-yl)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 86297421) is 1-[(2R,4R)-4-hydroxy-2-[10-[4-(2-methylmorpholin-4-yl)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-(2-methylmorpholin-4-yl)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-(2-methylmorpholin-4-yl)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(N3CCOC(C)C3)cc2)c2cnc3[nH]ccc3n12.
What is the InChIKey of 1-[(2R,4R)-4-hydroxy-2-[10-[4-(2-methylmorpholin-4-yl)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 DGWYANHEUOCKAP-AIEAQGLASA-N. The full InChI is InChI=1S/C25H28N6O3/c1-15-13-29(9-10-34-15)18-5-3-17(4-6-18)23-22-12-27-24-20(7-8-26-24)31(22)25(28-23)21-11-19(33)14-30(21)16(2)32/h3-8,12,15,19,21,26,33H,9-11,13-14H2,1-2H3/t15?,19-,21-/m1/s1.
What are the key properties of 1-[(2R,4R)-4-hydroxy-2-[10-[4-(2-methylmorpholin-4-yl)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-(2-methylmorpholin-4-yl)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 460.54 g/mol, XLogP of 2.76, 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-(2-methylmorpholin-4-yl)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 86297421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).