[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone

C20H28N4O — CID 56864657

IUPAC[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone
SMILESCC1=CC[C@@H]2CN(C(=O)c3cnc(N4CCCCC4)nc3C)C[C@@H]2C1
InChIInChI=1S/C20H28N4O/c1-14-6-7-16-12-24(13-17(16)10-14)19(25)18-11-21-20(22-15(18)2)23-8-4-3-5-9-23/h6,11,16-17H,3-5,7-10,12-13H2,1-2H3/t16-,17+/m1/s1
InChIKeyDNEILXZECPRSOH-SJORKVTESA-N
MW340.47 g/mol
LogP3.20
Rot. Bonds2

About [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone

[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone (PubChem CID 56864657) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone
PubChem CID56864657
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone
SMILESCC1=CC[C@@H]2CN(C(=O)c3cnc(N4CCCCC4)nc3C)C[C@@H]2C1
InChIInChI=1S/C20H28N4O/c1-14-6-7-16-12-24(13-17(16)10-14)19(25)18-11-21-20(22-15(18)2)23-8-4-3-5-9-23/h6,11,16-17H,3-5,7-10,12-13H2,1-2H3/t16-,17+/m1/s1
InChIKeyDNEILXZECPRSOH-SJORKVTESA-N
XLogP3.20
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone?
The IUPAC name of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone (CID 56864657) is [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone is CC1=CC[C@@H]2CN(C(=O)c3cnc(N4CCCCC4)nc3C)C[C@@H]2C1.
What is the InChIKey of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone?
The InChIKey is DNEILXZECPRSOH-SJORKVTESA-N. The full InChI is InChI=1S/C20H28N4O/c1-14-6-7-16-12-24(13-17(16)10-14)19(25)18-11-21-20(22-15(18)2)23-8-4-3-5-9-23/h6,11,16-17H,3-5,7-10,12-13H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone?
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone has a molecular weight of 340.47 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 56864657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).