1-[(3aS,6aS)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone

C20H29ClN2O5 — CID 169418932

IUPAC1-[(3aS,6aS)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1C[C@@H]2CN(Cc3cc(Cl)cc(OC)c3OC)C[C@]2(CO)C1
InChIInChI=1S/C20H29ClN2O5/c1-4-28-10-18(25)23-9-15-8-22(11-20(15,12-23)13-24)7-14-5-16(21)6-17(26-2)19(14)27-3/h5-6,15,24H,4,7-13H2,1-3H3/t15-,20+/m0/s1
InChIKeyAEXIUJOPMHHYTP-MGPUTAFESA-N
MW412.91 g/mol
LogP1.65
Rot. Bonds8

About 1-[(3aS,6aS)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone

1-[(3aS,6aS)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone (PubChem CID 169418932) has the molecular formula C20H29ClN2O5 and a molecular weight of 412.91 g/mol. Its IUPAC name is 1-[(3aS,6aS)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[(3aS,6aS)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone
PubChem CID169418932
Molecular FormulaC20H29ClN2O5
Molecular Weight412.91 g/mol
Exact Mass412.18
IUPAC Name1-[(3aS,6aS)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1C[C@@H]2CN(Cc3cc(Cl)cc(OC)c3OC)C[C@]2(CO)C1
InChIInChI=1S/C20H29ClN2O5/c1-4-28-10-18(25)23-9-15-8-22(11-20(15,12-23)13-24)7-14-5-16(21)6-17(26-2)19(14)27-3/h5-6,15,24H,4,7-13H2,1-3H3/t15-,20+/m0/s1
InChIKeyAEXIUJOPMHHYTP-MGPUTAFESA-N
XLogP1.65
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-cyclohexylpiperazin-2-yl]ethanol
CID 45184666
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CID 138808583
(2R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-2-(ethoxymethyl)pyrrolidine
CID 99943979
2-ethoxy-1-[5-(2-methylsulfanylacetyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone
CID 138382100
4-[[3a-(hydroxymethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-tert-butylfuran-2-carboxamide
CID 137338047
(3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70755683
N-[[1-[(5-chloro-2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]acetamide
CID 56704279
[4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 77084550
4-[[(3aS,6aS)-5-butanoyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 170506491
[5-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
CID 138385235
(3S,4R)-9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 165427198
(3aR,6aR)-2-[(3-chloro-5-fluorophenyl)methyl]-5-(2-methoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133132108

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone?
The IUPAC name of 1-[(3aS,6aS)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone (CID 169418932) is 1-[(3aS,6aS)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[(3aS,6aS)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[(3aS,6aS)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone is CCOCC(=O)N1C[C@@H]2CN(Cc3cc(Cl)cc(OC)c3OC)C[C@]2(CO)C1.
What is the InChIKey of 1-[(3aS,6aS)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone?
The InChIKey is AEXIUJOPMHHYTP-MGPUTAFESA-N. The full InChI is InChI=1S/C20H29ClN2O5/c1-4-28-10-18(25)23-9-15-8-22(11-20(15,12-23)13-24)7-14-5-16(21)6-17(26-2)19(14)27-3/h5-6,15,24H,4,7-13H2,1-3H3/t15-,20+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone?
1-[(3aS,6aS)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone has a molecular weight of 412.91 g/mol, XLogP of 1.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone is sourced from PubChem (CID 169418932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).