[(2S)-6-[1-[1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]piperidin-4-yl]pyrazol-4-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone

C33H45N5O2 — CID 156635145

About [(2S)-6-[1-[1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]piperidin-4-yl]pyrazol-4-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone

[(2S)-6-[1-[1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]piperidin-4-yl]pyrazol-4-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone (PubChem CID 156635145) has the molecular formula C33H45N5O2 and a molecular weight of 543.76 g/mol. Its IUPAC name is [(2S)-6-[1-[1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]piperidin-4-yl]pyrazol-4-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone.

Molecular Properties

• Compound Name: [(2S)-6-[1-[1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]piperidin-4-yl]pyrazol-4-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
• PubChem CID: 156635145
• Molecular Formula: C33H45N5O2
• Molecular Weight: 543.76 g/mol
• Exact Mass: 543.36
• IUPAC Name: [(2S)-6-[1-[1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]piperidin-4-yl]pyrazol-4-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
• SMILES: C[C@H]1CCc2c(ccc(-c3cnn(C4CCN(C5C[C@H]6CNC[C@H]6C5)CC4)c3)c2OC2CCC2)N1C(=O)C1CC1
• InChI: InChI=1S/C33H45N5O2/c1-21-5-8-30-31(38(21)33(39)22-6-7-22)10-9-29(32(30)40-28-3-2-4-28)25-19-35-37(20-25)26-11-13-36(14-12-26)27-15-23-17-34-18-24(23)16-27/h9-10,19-24,26-28,34H,2-8,11-18H2,1H3/t21-,23-,24+,27?/m0/s1
• InChIKey: HPXWZFUPSASOTN-CDRDOMPFSA-N
• XLogP: 5.19
• TPSA: 62.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.76
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-[1-[1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]piperidin-4-yl]pyrazol-4-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone?

The IUPAC name of [(2S)-6-[1-[1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]piperidin-4-yl]pyrazol-4-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone (CID 156635145) is [(2S)-6-[1-[1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]piperidin-4-yl]pyrazol-4-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone.

What is the SMILES notation for [(2S)-6-[1-[1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]piperidin-4-yl]pyrazol-4-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone?

The canonical SMILES for [(2S)-6-[1-[1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]piperidin-4-yl]pyrazol-4-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone is C[C@H]1CCc2c(ccc(-c3cnn(C4CCN(C5C[C@H]6CNC[C@H]6C5)CC4)c3)c2OC2CCC2)N1C(=O)C1CC1.

What is the InChIKey of [(2S)-6-[1-[1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]piperidin-4-yl]pyrazol-4-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone?

The InChIKey is HPXWZFUPSASOTN-CDRDOMPFSA-N. The full InChI is InChI=1S/C33H45N5O2/c1-21-5-8-30-31(38(21)33(39)22-6-7-22)10-9-29(32(30)40-28-3-2-4-28)25-19-35-37(20-25)26-11-13-36(14-12-26)27-15-23-17-34-18-24(23)16-27/h9-10,19-24,26-28,34H,2-8,11-18H2,1H3/t21-,23-,24+,27?/m0/s1.

What are the key properties of [(2S)-6-[1-[1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]piperidin-4-yl]pyrazol-4-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone?

[(2S)-6-[1-[1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]piperidin-4-yl]pyrazol-4-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone has a molecular weight of 543.76 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-6-[1-[1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]piperidin-4-yl]pyrazol-4-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 156635145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).