1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1-adamantyl)ethanone;hydrochloride

C18H29ClN2O — CID 120659927

IUPAC1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1-adamantyl)ethanone;hydrochloride
SMILESCl.O=C(CC12CC3CC(CC(C3)C1)C2)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C18H28N2O.ClH/c21-17(20-10-15-8-19-9-16(15)11-20)7-18-4-12-1-13(5-18)3-14(2-12)6-18;/h12-16,19H,1-11H2;1H/t12?,13?,14?,15-,16+,18?;
InChIKeyWPKISCNZMSVFRZ-HWOVKVTESA-N
MW324.90 g/mol
LogP2.69
Rot. Bonds2

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

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1-adamantyl)ethanone;hydrochloride (PubChem CID 120659927) has the molecular formula C18H29ClN2O and a molecular weight of 324.90 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-adamantyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1-adamantyl)ethanone;hydrochloride
PubChem CID120659927
Molecular FormulaC18H29ClN2O
Molecular Weight324.90 g/mol
Exact Mass324.20
IUPAC Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1-adamantyl)ethanone;hydrochloride
SMILESCl.O=C(CC12CC3CC(CC(C3)C1)C2)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C18H28N2O.ClH/c21-17(20-10-15-8-19-9-16(15)11-20)7-18-4-12-1-13(5-18)3-14(2-12)6-18;/h12-16,19H,1-11H2;1H/t12?,13?,14?,15-,16+,18?;
InChIKeyWPKISCNZMSVFRZ-HWOVKVTESA-N
XLogP2.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.90
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1-adamantyl)ethanone;hydrochloride 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-adamantyl)ethanone;hydrochloride?
The IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1-adamantyl)ethanone;hydrochloride (CID 120659927) is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1-adamantyl)ethanone;hydrochloride.
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-adamantyl)ethanone;hydrochloride?
The canonical SMILES for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1-adamantyl)ethanone;hydrochloride is Cl.O=C(CC12CC3CC(CC(C3)C1)C2)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-adamantyl)ethanone;hydrochloride?
The InChIKey is WPKISCNZMSVFRZ-HWOVKVTESA-N. The full InChI is InChI=1S/C18H28N2O.ClH/c21-17(20-10-15-8-19-9-16(15)11-20)7-18-4-12-1-13(5-18)3-14(2-12)6-18;/h12-16,19H,1-11H2;1H/t12?,13?,14?,15-,16+,18?;.
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-adamantyl)ethanone;hydrochloride?
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1-adamantyl)ethanone;hydrochloride has a molecular weight of 324.90 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 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-adamantyl)ethanone;hydrochloride is sourced from PubChem (CID 120659927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).