1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

C18H27N5O — CID 120659139

IUPAC1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCN1CCN(c2ccccn2)CC1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C18H27N5O/c24-18(23-13-15-11-19-12-16(15)14-23)4-6-21-7-9-22(10-8-21)17-3-1-2-5-20-17/h1-3,5,15-16,19H,4,6-14H2/t15-,16+
InChIKeyXQKYLIKGPUAOMC-IYBDPMFKSA-N
MW329.45 g/mol
LogP0.27
Rot. Bonds4

About 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 120659139) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID120659139
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCN1CCN(c2ccccn2)CC1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C18H27N5O/c24-18(23-13-15-11-19-12-16(15)14-23)4-6-21-7-9-22(10-8-21)17-3-1-2-5-20-17/h1-3,5,15-16,19H,4,6-14H2/t15-,16+
InChIKeyXQKYLIKGPUAOMC-IYBDPMFKSA-N
XLogP0.27
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 50.27
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]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

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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]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (CID 120659139) is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is O=C(CCN1CCN(c2ccccn2)CC1)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]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is XQKYLIKGPUAOMC-IYBDPMFKSA-N. The full InChI is InChI=1S/C18H27N5O/c24-18(23-13-15-11-19-12-16(15)14-23)4-6-21-7-9-22(10-8-21)17-3-1-2-5-20-17/h1-3,5,15-16,19H,4,6-14H2/t15-,16+.
What are the key properties of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 329.45 g/mol, XLogP of 0.27, 4 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]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 120659139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).