1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone;hydrochloride

C23H27ClN6O — CID 171707759

IUPAC1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone;hydrochloride
SMILESCc1nnnn1-c1ccc(CC(=O)N2C[C@@H]3CN(C)[C@@H](c4ccccc4)[C@@H]3C2)cc1.Cl
InChIInChI=1S/C23H26N6O.ClH/c1-16-24-25-26-29(16)20-10-8-17(9-11-20)12-22(30)28-14-19-13-27(2)23(21(19)15-28)18-6-4-3-5-7-18;/h3-11,19,21,23H,12-15H2,1-2H3;1H/t19-,21+,23-;/m0./s1
InChIKeyLYZLHVCGWJEKHU-JAHCWSGRSA-N
MW438.96 g/mol
LogP2.70
Rot. Bonds4

About 1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone;hydrochloride

1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone;hydrochloride (PubChem CID 171707759) has the molecular formula C23H27ClN6O and a molecular weight of 438.96 g/mol. Its IUPAC name is 1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone;hydrochloride
PubChem CID171707759
Molecular FormulaC23H27ClN6O
Molecular Weight438.96 g/mol
Exact Mass438.19
IUPAC Name1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone;hydrochloride
SMILESCc1nnnn1-c1ccc(CC(=O)N2C[C@@H]3CN(C)[C@@H](c4ccccc4)[C@@H]3C2)cc1.Cl
InChIInChI=1S/C23H26N6O.ClH/c1-16-24-25-26-29(16)20-10-8-17(9-11-20)12-22(30)28-14-19-13-27(2)23(21(19)15-28)18-6-4-3-5-7-18;/h3-11,19,21,23H,12-15H2,1-2H3;1H/t19-,21+,23-;/m0./s1
InChIKeyLYZLHVCGWJEKHU-JAHCWSGRSA-N
XLogP2.70
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone;hydrochloride with MolForge

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Related Compounds

1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-(azepan-1-yl)butane-1,4-dione;hydrochloride
CID 171707716
1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenoxypropan-1-one;hydrochloride
CID 171707746
1-(6-hydroxy-1,4-oxazepan-4-yl)-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone
CID 70707776
1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 171710214
[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxyphenyl)methanone;hydrochloride
CID 171711954
1-[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride
CID 171713414
1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone
CID 46968468
3-(5-methylfuran-2-yl)-1-(2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one
CID 75375876
[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-imidazol-1-ylphenyl)methanone;dihydrochloride
CID 171686809
(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 155918605
1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone
CID 135114354
1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone
CID 46968284

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone;hydrochloride (CID 171707759) is 1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone;hydrochloride is Cc1nnnn1-c1ccc(CC(=O)N2C[C@@H]3CN(C)[C@@H](c4ccccc4)[C@@H]3C2)cc1.Cl.
What is the InChIKey of 1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone;hydrochloride?
The InChIKey is LYZLHVCGWJEKHU-JAHCWSGRSA-N. The full InChI is InChI=1S/C23H26N6O.ClH/c1-16-24-25-26-29(16)20-10-8-17(9-11-20)12-22(30)28-14-19-13-27(2)23(21(19)15-28)18-6-4-3-5-7-18;/h3-11,19,21,23H,12-15H2,1-2H3;1H/t19-,21+,23-;/m0./s1.
What are the key properties of 1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone;hydrochloride?
1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone;hydrochloride has a molecular weight of 438.96 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone;hydrochloride is sourced from PubChem (CID 171707759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).