[(4'S)-2'-butyl-5-cyclohexyl-4'-propylspiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclobutane]-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

C33H55N5O — CID 137203744

About [(4'S)-2'-butyl-5-cyclohexyl-4'-propylspiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclobutane]-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

[(4'S)-2'-butyl-5-cyclohexyl-4'-propylspiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclobutane]-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 137203744) has the molecular formula C33H55N5O and a molecular weight of 537.84 g/mol. Its IUPAC name is [(4'S)-2'-butyl-5-cyclohexyl-4'-propylspiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclobutane]-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [(4'S)-2'-butyl-5-cyclohexyl-4'-propylspiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclobutane]-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
• PubChem CID: 137203744
• Molecular Formula: C33H55N5O
• Molecular Weight: 537.84 g/mol
• Exact Mass: 537.44
• IUPAC Name: [(4'S)-2'-butyl-5-cyclohexyl-4'-propylspiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclobutane]-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
• SMILES: CCCCC1C[C@H](CCC)C12CC(C1CCCCC1)Nc1c(C(=O)N3CCC(N4CCCCC4)CC3)cnn12
• InChI: InChI=1S/C33H55N5O/c1-3-5-15-27-22-26(12-4-2)33(27)23-30(25-13-8-6-9-14-25)35-31-29(24-34-38(31)33)32(39)37-20-16-28(17-21-37)36-18-10-7-11-19-36/h24-28,30,35H,3-23H2,1-2H3/t26-,27?,30?,33?/m0/s1
• InChIKey: KTBHFGMMEWEHCD-VJNUZKTJSA-N
• XLogP: 7.06
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.84
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(4'S)-2'-butyl-5-cyclohexyl-4'-propylspiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclobutane]-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?

The IUPAC name of [(4'S)-2'-butyl-5-cyclohexyl-4'-propylspiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclobutane]-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 137203744) is [(4'S)-2'-butyl-5-cyclohexyl-4'-propylspiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclobutane]-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [(4'S)-2'-butyl-5-cyclohexyl-4'-propylspiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclobutane]-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?

The canonical SMILES for [(4'S)-2'-butyl-5-cyclohexyl-4'-propylspiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclobutane]-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is CCCCC1C[C@H](CCC)C12CC(C1CCCCC1)Nc1c(C(=O)N3CCC(N4CCCCC4)CC3)cnn12.

What is the InChIKey of [(4'S)-2'-butyl-5-cyclohexyl-4'-propylspiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclobutane]-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?

The InChIKey is KTBHFGMMEWEHCD-VJNUZKTJSA-N. The full InChI is InChI=1S/C33H55N5O/c1-3-5-15-27-22-26(12-4-2)33(27)23-30(25-13-8-6-9-14-25)35-31-29(24-34-38(31)33)32(39)37-20-16-28(17-21-37)36-18-10-7-11-19-36/h24-28,30,35H,3-23H2,1-2H3/t26-,27?,30?,33?/m0/s1.

What are the key properties of [(4'S)-2'-butyl-5-cyclohexyl-4'-propylspiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclobutane]-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?

[(4'S)-2'-butyl-5-cyclohexyl-4'-propylspiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclobutane]-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 537.84 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4'S)-2'-butyl-5-cyclohexyl-4'-propylspiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclobutane]-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 137203744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).