1-[(3aR,6aR)-5-[2-(5-aminotetrazol-1-yl)acetyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(3-methylphenyl)ethanone;formic acid

C20H27N7O5 — CID 166600213

IUPAC1-[(3aR,6aR)-5-[2-(5-aminotetrazol-1-yl)acetyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(3-methylphenyl)ethanone;formic acid
SMILESCc1cccc(CC(=O)N2C[C@@H]3CN(C(=O)Cn4nnnc4N)C[C@]3(CO)C2)c1.O=CO
InChIInChI=1S/C19H25N7O3.CH2O2/c1-13-3-2-4-14(5-13)6-16(28)24-7-15-8-25(11-19(15,10-24)12-27)17(29)9-26-18(20)21-22-23-26;2-1-3/h2-5,15,27H,6-12H2,1H3,(H2,20,21,23);1H,(H,2,3)/t15-,19+;/m1./s1
InChIKeyCJEGHFWEMHDSAM-WSCVZUBPSA-N
MW445.48 g/mol
LogP-1.21
Rot. Bonds5

About 1-[(3aR,6aR)-5-[2-(5-aminotetrazol-1-yl)acetyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(3-methylphenyl)ethanone;formic acid

1-[(3aR,6aR)-5-[2-(5-aminotetrazol-1-yl)acetyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(3-methylphenyl)ethanone;formic acid (PubChem CID 166600213) has the molecular formula C20H27N7O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is 1-[(3aR,6aR)-5-[2-(5-aminotetrazol-1-yl)acetyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(3-methylphenyl)ethanone;formic acid.

Molecular Properties

Compound Name1-[(3aR,6aR)-5-[2-(5-aminotetrazol-1-yl)acetyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(3-methylphenyl)ethanone;formic acid
PubChem CID166600213
Molecular FormulaC20H27N7O5
Molecular Weight445.48 g/mol
Exact Mass445.21
IUPAC Name1-[(3aR,6aR)-5-[2-(5-aminotetrazol-1-yl)acetyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(3-methylphenyl)ethanone;formic acid
SMILESCc1cccc(CC(=O)N2C[C@@H]3CN(C(=O)Cn4nnnc4N)C[C@]3(CO)C2)c1.O=CO
InChIInChI=1S/C19H25N7O3.CH2O2/c1-13-3-2-4-14(5-13)6-16(28)24-7-15-8-25(11-19(15,10-24)12-27)17(29)9-26-18(20)21-22-23-26;2-1-3/h2-5,15,27H,6-12H2,1H3,(H2,20,21,23);1H,(H,2,3)/t15-,19+;/m1./s1
InChIKeyCJEGHFWEMHDSAM-WSCVZUBPSA-N
XLogP-1.21
TPSA167.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 5-1.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(3aR,6aS)-5-[2-(3-fluorophenyl)acetyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide
CID 166623175
1-[3a-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(3-methylphenyl)ethanone
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1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
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2-[5-(3-methylphenyl)tetrazol-1-yl]-1-piperazin-1-ylethanone
CID 84759786
2-(3-methylphenyl)-1-(4-methylpiperidin-1-yl)ethanone
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CID 110818726
1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(3-methylphenyl)ethanone;formic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-5-[2-(5-aminotetrazol-1-yl)acetyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(3-methylphenyl)ethanone;formic acid?
The IUPAC name of 1-[(3aR,6aR)-5-[2-(5-aminotetrazol-1-yl)acetyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(3-methylphenyl)ethanone;formic acid (CID 166600213) is 1-[(3aR,6aR)-5-[2-(5-aminotetrazol-1-yl)acetyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(3-methylphenyl)ethanone;formic acid.
What is the SMILES notation for 1-[(3aR,6aR)-5-[2-(5-aminotetrazol-1-yl)acetyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(3-methylphenyl)ethanone;formic acid?
The canonical SMILES for 1-[(3aR,6aR)-5-[2-(5-aminotetrazol-1-yl)acetyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(3-methylphenyl)ethanone;formic acid is Cc1cccc(CC(=O)N2C[C@@H]3CN(C(=O)Cn4nnnc4N)C[C@]3(CO)C2)c1.O=CO.
What is the InChIKey of 1-[(3aR,6aR)-5-[2-(5-aminotetrazol-1-yl)acetyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(3-methylphenyl)ethanone;formic acid?
The InChIKey is CJEGHFWEMHDSAM-WSCVZUBPSA-N. The full InChI is InChI=1S/C19H25N7O3.CH2O2/c1-13-3-2-4-14(5-13)6-16(28)24-7-15-8-25(11-19(15,10-24)12-27)17(29)9-26-18(20)21-22-23-26;2-1-3/h2-5,15,27H,6-12H2,1H3,(H2,20,21,23);1H,(H,2,3)/t15-,19+;/m1./s1.
What are the key properties of 1-[(3aR,6aR)-5-[2-(5-aminotetrazol-1-yl)acetyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(3-methylphenyl)ethanone;formic acid?
1-[(3aR,6aR)-5-[2-(5-aminotetrazol-1-yl)acetyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(3-methylphenyl)ethanone;formic acid has a molecular weight of 445.48 g/mol, XLogP of -1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-5-[2-(5-aminotetrazol-1-yl)acetyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(3-methylphenyl)ethanone;formic acid is sourced from PubChem (CID 166600213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).