[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-[1-(2-hydroxyethyl)spiro[2H-indazole-3,1'-cyclononane]-5-yl]phenyl]methanone

C32H42N4O4 — CID 139379625

About [4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-[1-(2-hydroxyethyl)spiro[2H-indazole-3,1'-cyclononane]-5-yl]phenyl]methanone

[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-[1-(2-hydroxyethyl)spiro[2H-indazole-3,1'-cyclononane]-5-yl]phenyl]methanone (PubChem CID 139379625) has the molecular formula C32H42N4O4 and a molecular weight of 546.71 g/mol. Its IUPAC name is [4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-[1-(2-hydroxyethyl)spiro[2H-indazole-3,1'-cyclononane]-5-yl]phenyl]methanone.

Molecular Properties

• Compound Name: [4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-[1-(2-hydroxyethyl)spiro[2H-indazole-3,1'-cyclononane]-5-yl]phenyl]methanone
• PubChem CID: 139379625
• Molecular Formula: C32H42N4O4
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.32
• IUPAC Name: [4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-[1-(2-hydroxyethyl)spiro[2H-indazole-3,1'-cyclononane]-5-yl]phenyl]methanone
• SMILES: O=C(c1ccc(-c2ccc3c(c2)C2(CCCCCCCC2)NN3CCO)cc1)N1CCN(C(=O)C2(O)CC2)CC1
• InChI: InChI=1S/C32H42N4O4/c37-22-21-36-28-12-11-26(23-27(28)31(33-36)13-5-3-1-2-4-6-14-31)24-7-9-25(10-8-24)29(38)34-17-19-35(20-18-34)30(39)32(40)15-16-32/h7-12,23,33,37,40H,1-6,13-22H2
• InChIKey: ISZLSZYMONGXGB-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 96.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-[1-(2-hydroxyethyl)spiro[2H-indazole-3,1'-cyclononane]-5-yl]phenyl]methanone?

The IUPAC name of [4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-[1-(2-hydroxyethyl)spiro[2H-indazole-3,1'-cyclononane]-5-yl]phenyl]methanone (CID 139379625) is [4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-[1-(2-hydroxyethyl)spiro[2H-indazole-3,1'-cyclononane]-5-yl]phenyl]methanone.

What is the SMILES notation for [4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-[1-(2-hydroxyethyl)spiro[2H-indazole-3,1'-cyclononane]-5-yl]phenyl]methanone?

The canonical SMILES for [4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-[1-(2-hydroxyethyl)spiro[2H-indazole-3,1'-cyclononane]-5-yl]phenyl]methanone is O=C(c1ccc(-c2ccc3c(c2)C2(CCCCCCCC2)NN3CCO)cc1)N1CCN(C(=O)C2(O)CC2)CC1.

What is the InChIKey of [4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-[1-(2-hydroxyethyl)spiro[2H-indazole-3,1'-cyclononane]-5-yl]phenyl]methanone?

The InChIKey is ISZLSZYMONGXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O4/c37-22-21-36-28-12-11-26(23-27(28)31(33-36)13-5-3-1-2-4-6-14-31)24-7-9-25(10-8-24)29(38)34-17-19-35(20-18-34)30(39)32(40)15-16-32/h7-12,23,33,37,40H,1-6,13-22H2.

What are the key properties of [4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-[1-(2-hydroxyethyl)spiro[2H-indazole-3,1'-cyclononane]-5-yl]phenyl]methanone?

[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-[1-(2-hydroxyethyl)spiro[2H-indazole-3,1'-cyclononane]-5-yl]phenyl]methanone has a molecular weight of 546.71 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-[1-(2-hydroxyethyl)spiro[2H-indazole-3,1'-cyclononane]-5-yl]phenyl]methanone is sourced from PubChem (CID 139379625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).