tert-butyl N-[[7-[5-(4'-cyclopropyl-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate

C33H36N6O4 — CID 176900458

About tert-butyl N-[[7-[5-(4'-cyclopropyl-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate

tert-butyl N-[[7-[5-(4'-cyclopropyl-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate (PubChem CID 176900458) has the molecular formula C33H36N6O4 and a molecular weight of 580.69 g/mol. Its IUPAC name is tert-butyl N-[[7-[5-(4'-cyclopropyl-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[7-[5-(4'-cyclopropyl-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate
• PubChem CID: 176900458
• Molecular Formula: C33H36N6O4
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.28
• IUPAC Name: tert-butyl N-[[7-[5-(4'-cyclopropyl-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate
• SMILES: Cn1ncc(-c2ccc3c(=O)[nH]nc(CNC(=O)OC(C)(C)C)c3c2)c1N1C(=O)C2(CCCC2)c2c(C3CC3)cccc21
• InChI: InChI=1S/C33H36N6O4/c1-32(2,3)43-31(42)34-18-25-23-16-20(12-13-22(23)28(40)37-36-25)24-17-35-38(4)29(24)39-26-9-7-8-21(19-10-11-19)27(26)33(30(39)41)14-5-6-15-33/h7-9,12-13,16-17,19H,5-6,10-11,14-15,18H2,1-4H3,(H,34,42)(H,37,40)
• InChIKey: IQVSOUNNOYZMAH-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 122.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-[5-(4'-cyclopropyl-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[7-[5-(4'-cyclopropyl-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate (CID 176900458) is tert-butyl N-[[7-[5-(4'-cyclopropyl-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[7-[5-(4'-cyclopropyl-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[7-[5-(4'-cyclopropyl-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate is Cn1ncc(-c2ccc3c(=O)[nH]nc(CNC(=O)OC(C)(C)C)c3c2)c1N1C(=O)C2(CCCC2)c2c(C3CC3)cccc21.

What is the InChIKey of tert-butyl N-[[7-[5-(4'-cyclopropyl-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate?

The InChIKey is IQVSOUNNOYZMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O4/c1-32(2,3)43-31(42)34-18-25-23-16-20(12-13-22(23)28(40)37-36-25)24-17-35-38(4)29(24)39-26-9-7-8-21(19-10-11-19)27(26)33(30(39)41)14-5-6-15-33/h7-9,12-13,16-17,19H,5-6,10-11,14-15,18H2,1-4H3,(H,34,42)(H,37,40).

What are the key properties of tert-butyl N-[[7-[5-(4'-cyclopropyl-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate?

tert-butyl N-[[7-[5-(4'-cyclopropyl-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate has a molecular weight of 580.69 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[7-[5-(4'-cyclopropyl-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate is sourced from PubChem (CID 176900458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).