5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one

C21H28N4O2 — CID 72934305

IUPAC5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one
SMILESO=C(c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C21H28N4O2/c26-18-17(19(27)25-10-15-7-22-8-16(15)11-25)9-23-20(24-18)21-4-12-1-13(5-21)3-14(2-12)6-21/h9,12-16,22H,1-8,10-11H2,(H,23,24,26)/t12?,13?,14?,15-,16+,21?
InChIKeyFYENCJCLLHFEFQ-AWPDPCMLSA-N
MW368.48 g/mol
LogP1.53
Rot. Bonds2

About 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one

5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one (PubChem CID 72934305) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one
PubChem CID72934305
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one
SMILESO=C(c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C21H28N4O2/c26-18-17(19(27)25-10-15-7-22-8-16(15)11-25)9-23-20(24-18)21-4-12-1-13(5-21)3-14(2-12)6-21/h9,12-16,22H,1-8,10-11H2,(H,23,24,26)/t12?,13?,14?,15-,16+,21?
InChIKeyFYENCJCLLHFEFQ-AWPDPCMLSA-N
XLogP1.53
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one (CID 72934305) is 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one is O=C(c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one?
The InChIKey is FYENCJCLLHFEFQ-AWPDPCMLSA-N. The full InChI is InChI=1S/C21H28N4O2/c26-18-17(19(27)25-10-15-7-22-8-16(15)11-25)9-23-20(24-18)21-4-12-1-13(5-21)3-14(2-12)6-21/h9,12-16,22H,1-8,10-11H2,(H,23,24,26)/t12?,13?,14?,15-,16+,21?.
What are the key properties of 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one?
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one has a molecular weight of 368.48 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 72934305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).