1-[(2R,4R)-2-[10-(3,4-dimethoxyphenyl)-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

C22H23N5O4 — CID 86296256

IUPAC1-[(2R,4R)-2-[10-(3,4-dimethoxyphenyl)-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
SMILESCOc1ccc(-c2nc([C@H]3C[C@@H](O)CN3C(C)=O)n3c2cnc2[nH]ccc23)cc1OC
InChIInChI=1S/C22H23N5O4/c1-12(28)26-11-14(29)9-16(26)22-25-20(13-4-5-18(30-2)19(8-13)31-3)17-10-24-21-15(27(17)22)6-7-23-21/h4-8,10,14,16,23,29H,9,11H2,1-3H3/t14-,16-/m1/s1
InChIKeyLNDBPLKGMVIKLU-GDBMZVCRSA-N
MW421.46 g/mol
LogP2.55
Rot. Bonds4

About 1-[(2R,4R)-2-[10-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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 86296256) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 1-[(2R,4R)-2-[10-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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 CID86296256
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name1-[(2R,4R)-2-[10-(3,4-dimethoxyphenyl)-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
SMILESCOc1ccc(-c2nc([C@H]3C[C@@H](O)CN3C(C)=O)n3c2cnc2[nH]ccc23)cc1OC
InChIInChI=1S/C22H23N5O4/c1-12(28)26-11-14(29)9-16(26)22-25-20(13-4-5-18(30-2)19(8-13)31-3)17-10-24-21-15(27(17)22)6-7-23-21/h4-8,10,14,16,23,29H,9,11H2,1-3H3/t14-,16-/m1/s1
InChIKeyLNDBPLKGMVIKLU-GDBMZVCRSA-N
XLogP2.55
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(2R,4R)-2-[10-(3,4-dimethoxyphenyl)-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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Related Compounds

6-(3,4-dimethoxyphenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538783
(2R,3R,4S,5R)-2-(6-amino-2-(2-(5-methoxy-1H-indol-3-yl)ethoxy)-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
CID 16203665
2-Methoxy-4-(3-phenylimino-1,7-dihydroimidazo[1,2-a]pyrazin-2-ylidene)-1-cyclohexa-2,5-dienone
CID 5309317
2-(2-Imidazol-1-yl-6-methyl-pyrimidin-4-yl)-pyrrolidine-1-carboxylic acid (2-benzo[1,3]dioxol-5-yl-ethyl)-amide
CID 11531856
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]acetamide
CID 11582528
2-(3,4-dimethoxyphenyl)-N-(1-hydroxypropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 44205825
2-amino-N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]acetamide
CID 57396924
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2-methyl-imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 135217226
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-6-methyl-imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 135217280
2-Ethoxy-4-{3-[(tetrahydro-furan-2-ylmethyl)-amino]-imidazo[1,2-a]pyridin-2-yl}-phenol
CID 646357
[(2R)-1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
CID 10597689
(2R,3R,4S,5R)-2-[6-amino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 16203544

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-2-[10-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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 86296256) is 1-[(2R,4R)-2-[10-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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 COc1ccc(-c2nc([C@H]3C[C@@H](O)CN3C(C)=O)n3c2cnc2[nH]ccc23)cc1OC.
What is the InChIKey of 1-[(2R,4R)-2-[10-(3,4-dimethoxyphenyl)-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 LNDBPLKGMVIKLU-GDBMZVCRSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-12(28)26-11-14(29)9-16(26)22-25-20(13-4-5-18(30-2)19(8-13)31-3)17-10-24-21-15(27(17)22)6-7-23-21/h4-8,10,14,16,23,29H,9,11H2,1-3H3/t14-,16-/m1/s1.
What are the key properties of 1-[(2R,4R)-2-[10-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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 421.46 g/mol, XLogP of 2.55, 4 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-(3,4-dimethoxyphenyl)-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 86296256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).