5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one

C23H30N4O2 — CID 4839318

IUPAC5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=CCCC2(C)CC3OC(=O)C(CN4CCN(c5ncccn5)CC4)C3C=C12
InChIInChI=1S/C23H30N4O2/c1-16-5-3-6-23(2)14-20-17(13-19(16)23)18(21(28)29-20)15-26-9-11-27(12-10-26)22-24-7-4-8-25-22/h4-5,7-8,13,17-18,20H,3,6,9-12,14-15H2,1-2H3
InChIKeyOIVSDSZMJGFJMJ-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.83
Rot. Bonds3

About 5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one

5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one (PubChem CID 4839318) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
PubChem CID4839318
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=CCCC2(C)CC3OC(=O)C(CN4CCN(c5ncccn5)CC4)C3C=C12
InChIInChI=1S/C23H30N4O2/c1-16-5-3-6-23(2)14-20-17(13-19(16)23)18(21(28)29-20)15-26-9-11-27(12-10-26)22-24-7-4-8-25-22/h4-5,7-8,13,17-18,20H,3,6,9-12,14-15H2,1-2H3
InChIKeyOIVSDSZMJGFJMJ-UHFFFAOYSA-N
XLogP2.83
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one (CID 4839318) is 5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for 5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one is CC1=CCCC2(C)CC3OC(=O)C(CN4CCN(c5ncccn5)CC4)C3C=C12.
What is the InChIKey of 5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is OIVSDSZMJGFJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-16-5-3-6-23(2)14-20-17(13-19(16)23)18(21(28)29-20)15-26-9-11-27(12-10-26)22-24-7-4-8-25-22/h4-5,7-8,13,17-18,20H,3,6,9-12,14-15H2,1-2H3.
What are the key properties of 5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 394.52 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 4839318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).