1-[(2R,4R)-2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidin-1-yl]ethanone

C22H21N5O4 — CID 86297029

IUPAC1-[(2R,4R)-2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](O)C[C@@H]1c1nc(-c2ccc3c(c2)OCCO3)c2cnc3[nH]ccc3n12
InChIInChI=1S/C22H21N5O4/c1-12(28)26-11-14(29)9-16(26)22-25-20(13-2-3-18-19(8-13)31-7-6-30-18)17-10-24-21-15(27(17)22)4-5-23-21/h2-5,8,10,14,16,23,29H,6-7,9,11H2,1H3/t14-,16-/m1/s1
InChIKeyDZQRGULWIJZPLW-GDBMZVCRSA-N
MW419.44 g/mol
LogP2.30
Rot. Bonds2

About 1-[(2R,4R)-2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidin-1-yl]ethanone

1-[(2R,4R)-2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 86297029) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 1-[(2R,4R)-2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4R)-2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidin-1-yl]ethanone
PubChem CID86297029
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name1-[(2R,4R)-2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](O)C[C@@H]1c1nc(-c2ccc3c(c2)OCCO3)c2cnc3[nH]ccc3n12
InChIInChI=1S/C22H21N5O4/c1-12(28)26-11-14(29)9-16(26)22-25-20(13-2-3-18-19(8-13)31-7-6-30-18)17-10-24-21-15(27(17)22)4-5-23-21/h2-5,8,10,14,16,23,29H,6-7,9,11H2,1H3/t14-,16-/m1/s1
InChIKeyDZQRGULWIJZPLW-GDBMZVCRSA-N
XLogP2.30
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(2R,4R)-2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R,4R)-2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidin-1-yl]ethanone (CID 86297029) is 1-[(2R,4R)-2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,4R)-2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,4R)-2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidin-1-yl]ethanone is CC(=O)N1C[C@H](O)C[C@@H]1c1nc(-c2ccc3c(c2)OCCO3)c2cnc3[nH]ccc3n12.
What is the InChIKey of 1-[(2R,4R)-2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is DZQRGULWIJZPLW-GDBMZVCRSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-12(28)26-11-14(29)9-16(26)22-25-20(13-2-3-18-19(8-13)31-7-6-30-18)17-10-24-21-15(27(17)22)4-5-23-21/h2-5,8,10,14,16,23,29H,6-7,9,11H2,1H3/t14-,16-/m1/s1.
What are the key properties of 1-[(2R,4R)-2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidin-1-yl]ethanone?
1-[(2R,4R)-2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 419.44 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 86297029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).