1'-[(1S,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-2-tert-butylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one

C22H32N4O2 — CID 155505544

About 1'-[(1S,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-2-tert-butylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one

1'-[(1S,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-2-tert-butylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one (PubChem CID 155505544) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1'-[(1S,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-2-tert-butylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 1'-[(1S,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-2-tert-butylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
• PubChem CID: 155505544
• Molecular Formula: C22H32N4O2
• Molecular Weight: 384.52 g/mol
• Exact Mass: 384.25
• IUPAC Name: 1'-[(1S,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-2-tert-butylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
• SMILES: CC(C)(C)c1nc2c(c(=O)[nH]1)CCC21CCN(C(=O)[C@H]2C[C@H]3CC[C@@H]2N3)CC1
• InChI: InChI=1S/C22H32N4O2/c1-21(2,3)20-24-17-14(18(27)25-20)6-7-22(17)8-10-26(11-9-22)19(28)15-12-13-4-5-16(15)23-13/h13,15-16,23H,4-12H2,1-3H3,(H,24,25,27)/t13-,15+,16+/m1/s1
• InChIKey: XTIPNNONWXOPGY-KBMXLJTQSA-N
• XLogP: 2.01
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.52
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1'-[(1S,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-2-tert-butylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?

The IUPAC name of 1'-[(1S,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-2-tert-butylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one (CID 155505544) is 1'-[(1S,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-2-tert-butylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one.

What is the SMILES notation for 1'-[(1S,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-2-tert-butylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?

The canonical SMILES for 1'-[(1S,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-2-tert-butylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one is CC(C)(C)c1nc2c(c(=O)[nH]1)CCC21CCN(C(=O)[C@H]2C[C@H]3CC[C@@H]2N3)CC1.

What is the InChIKey of 1'-[(1S,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-2-tert-butylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?

The InChIKey is XTIPNNONWXOPGY-KBMXLJTQSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-21(2,3)20-24-17-14(18(27)25-20)6-7-22(17)8-10-26(11-9-22)19(28)15-12-13-4-5-16(15)23-13/h13,15-16,23H,4-12H2,1-3H3,(H,24,25,27)/t13-,15+,16+/m1/s1.

What are the key properties of 1'-[(1S,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-2-tert-butylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?

1'-[(1S,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-2-tert-butylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one has a molecular weight of 384.52 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(1S,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-2-tert-butylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one is sourced from PubChem (CID 155505544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).