1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propan-1-one

C20H24ClN3O — CID 70781903

IUPAC1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propan-1-one
SMILESCN1CC[C@H]2CN(C(=O)CCc3ccc(-c4ccc(Cl)cc4)[nH]3)C[C@H]21
InChIInChI=1S/C20H24ClN3O/c1-23-11-10-15-12-24(13-19(15)23)20(25)9-7-17-6-8-18(22-17)14-2-4-16(21)5-3-14/h2-6,8,15,19,22H,7,9-13H2,1H3/t15-,19+/m0/s1
InChIKeyVQZXJVFZZCQZAD-HNAYVOBHSA-N
MW357.88 g/mol
LogP3.43
Rot. Bonds4

About 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propan-1-one

1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propan-1-one (PubChem CID 70781903) has the molecular formula C20H24ClN3O and a molecular weight of 357.88 g/mol. Its IUPAC name is 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propan-1-one
PubChem CID70781903
Molecular FormulaC20H24ClN3O
Molecular Weight357.88 g/mol
Exact Mass357.16
IUPAC Name1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propan-1-one
SMILESCN1CC[C@H]2CN(C(=O)CCc3ccc(-c4ccc(Cl)cc4)[nH]3)C[C@H]21
InChIInChI=1S/C20H24ClN3O/c1-23-11-10-15-12-24(13-19(15)23)20(25)9-7-17-6-8-18(22-17)14-2-4-16(21)5-3-14/h2-6,8,15,19,22H,7,9-13H2,1H3/t15-,19+/m0/s1
InChIKeyVQZXJVFZZCQZAD-HNAYVOBHSA-N
XLogP3.43
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 70711459
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CID 120657241
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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propan-1-one?
The IUPAC name of 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propan-1-one (CID 70781903) is 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propan-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propan-1-one is CN1CC[C@H]2CN(C(=O)CCc3ccc(-c4ccc(Cl)cc4)[nH]3)C[C@H]21.
What is the InChIKey of 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propan-1-one?
The InChIKey is VQZXJVFZZCQZAD-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H24ClN3O/c1-23-11-10-15-12-24(13-19(15)23)20(25)9-7-17-6-8-18(22-17)14-2-4-16(21)5-3-14/h2-6,8,15,19,22H,7,9-13H2,1H3/t15-,19+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propan-1-one?
1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propan-1-one has a molecular weight of 357.88 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propan-1-one is sourced from PubChem (CID 70781903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).