1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]ethanone;dihydrochloride

C20H27Cl3N4O2 — CID 163333772

IUPAC1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]ethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CCCN(c2nc3ccc(Cl)cc3o2)C1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C20H25ClN4O2.2ClH/c21-16-3-4-17-18(7-16)27-20(23-17)24-5-1-2-13(10-24)6-19(26)25-11-14-8-22-9-15(14)12-25;;/h3-4,7,13-15,22H,1-2,5-6,8-12H2;2*1H/t13?,14-,15+;;
InChIKeyFZVMWHRKLMKEON-YCUJEXCHSA-N
MW461.82 g/mol
LogP3.61
Rot. Bonds3

About 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]ethanone;dihydrochloride

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]ethanone;dihydrochloride (PubChem CID 163333772) has the molecular formula C20H27Cl3N4O2 and a molecular weight of 461.82 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]ethanone;dihydrochloride
PubChem CID163333772
Molecular FormulaC20H27Cl3N4O2
Molecular Weight461.82 g/mol
Exact Mass460.12
IUPAC Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]ethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CCCN(c2nc3ccc(Cl)cc3o2)C1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C20H25ClN4O2.2ClH/c21-16-3-4-17-18(7-16)27-20(23-17)24-5-1-2-13(10-24)6-19(26)25-11-14-8-22-9-15(14)12-25;;/h3-4,7,13-15,22H,1-2,5-6,8-12H2;2*1H/t13?,14-,15+;;
InChIKeyFZVMWHRKLMKEON-YCUJEXCHSA-N
XLogP3.61
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.82
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]ethanone;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]ethanone;dihydrochloride?
The IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]ethanone;dihydrochloride (CID 163333772) is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]ethanone;dihydrochloride is Cl.Cl.O=C(CC1CCCN(c2nc3ccc(Cl)cc3o2)C1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]ethanone;dihydrochloride?
The InChIKey is FZVMWHRKLMKEON-YCUJEXCHSA-N. The full InChI is InChI=1S/C20H25ClN4O2.2ClH/c21-16-3-4-17-18(7-16)27-20(23-17)24-5-1-2-13(10-24)6-19(26)25-11-14-8-22-9-15(14)12-25;;/h3-4,7,13-15,22H,1-2,5-6,8-12H2;2*1H/t13?,14-,15+;;.
What are the key properties of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]ethanone;dihydrochloride?
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]ethanone;dihydrochloride has a molecular weight of 461.82 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]ethanone;dihydrochloride is sourced from PubChem (CID 163333772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).