1-[(2R,4R)-2-[10-(1,3-benzodioxol-5-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

C21H19N5O4 — CID 86296637

IUPAC1-[(2R,4R)-2-[10-(1,3-benzodioxol-5-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)OCO3)c2cnc3[nH]ccc3n12
InChIInChI=1S/C21H19N5O4/c1-11(27)25-9-13(28)7-15(25)21-24-19(12-2-3-17-18(6-12)30-10-29-17)16-8-23-20-14(26(16)21)4-5-22-20/h2-6,8,13,15,22,28H,7,9-10H2,1H3/t13-,15-/m1/s1
InChIKeyATNSULCZNLXULO-UKRRQHHQSA-N
MW405.41 g/mol
LogP2.26
Rot. Bonds2

About 1-[(2R,4R)-2-[10-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-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 86296637) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 1-[(2R,4R)-2-[10-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-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 CID86296637
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name1-[(2R,4R)-2-[10-(1,3-benzodioxol-5-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)OCO3)c2cnc3[nH]ccc3n12
InChIInChI=1S/C21H19N5O4/c1-11(27)25-9-13(28)7-15(25)21-24-19(12-2-3-17-18(6-12)30-10-29-17)16-8-23-20-14(26(16)21)4-5-22-20/h2-6,8,13,15,22,28H,7,9-10H2,1H3/t13-,15-/m1/s1
InChIKeyATNSULCZNLXULO-UKRRQHHQSA-N
XLogP2.26
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(2R,4R)-2-[10-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-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 86296637) is 1-[(2R,4R)-2-[10-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-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)OCO3)c2cnc3[nH]ccc3n12.
What is the InChIKey of 1-[(2R,4R)-2-[10-(1,3-benzodioxol-5-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 ATNSULCZNLXULO-UKRRQHHQSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-11(27)25-9-13(28)7-15(25)21-24-19(12-2-3-17-18(6-12)30-10-29-17)16-8-23-20-14(26(16)21)4-5-22-20/h2-6,8,13,15,22,28H,7,9-10H2,1H3/t13-,15-/m1/s1.
What are the key properties of 1-[(2R,4R)-2-[10-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-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 405.41 g/mol, XLogP of 2.26, 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-(1,3-benzodioxol-5-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 86296637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).