2-[1H-indazol-5-yl(methyl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione

C35H46N8O3 — CID 21102033

About 2-[1H-indazol-5-yl(methyl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione

2-[1H-indazol-5-yl(methyl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione (PubChem CID 21102033) has the molecular formula C35H46N8O3 and a molecular weight of 626.81 g/mol. Its IUPAC name is 2-[1H-indazol-5-yl(methyl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione.

Molecular Properties

• Compound Name: 2-[1H-indazol-5-yl(methyl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
• PubChem CID: 21102033
• Molecular Formula: C35H46N8O3
• Molecular Weight: 626.81 g/mol
• Exact Mass: 626.37
• IUPAC Name: 2-[1H-indazol-5-yl(methyl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
• SMILES: CN(c1ccc2[nH]ncc2c1)C(CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
• InChI: InChI=1S/C35H46N8O3/c1-39(29-9-10-31-26(21-29)23-36-38-31)32(34(45)42-19-11-27(12-20-42)40-15-5-2-6-16-40)22-33(44)41-17-13-28(14-18-41)43-24-25-7-3-4-8-30(25)37-35(43)46/h3-4,7-10,21,23,27-28,32H,2,5-6,11-20,22,24H2,1H3,(H,36,38)(H,37,46)
• InChIKey: DUIJWPUIANFGRA-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 108.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.81
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1H-indazol-5-yl(methyl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?

The IUPAC name of 2-[1H-indazol-5-yl(methyl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione (CID 21102033) is 2-[1H-indazol-5-yl(methyl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione.

What is the SMILES notation for 2-[1H-indazol-5-yl(methyl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?

The canonical SMILES for 2-[1H-indazol-5-yl(methyl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione is CN(c1ccc2[nH]ncc2c1)C(CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.

What is the InChIKey of 2-[1H-indazol-5-yl(methyl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?

The InChIKey is DUIJWPUIANFGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N8O3/c1-39(29-9-10-31-26(21-29)23-36-38-31)32(34(45)42-19-11-27(12-20-42)40-15-5-2-6-16-40)22-33(44)41-17-13-28(14-18-41)43-24-25-7-3-4-8-30(25)37-35(43)46/h3-4,7-10,21,23,27-28,32H,2,5-6,11-20,22,24H2,1H3,(H,36,38)(H,37,46).

What are the key properties of 2-[1H-indazol-5-yl(methyl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?

2-[1H-indazol-5-yl(methyl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione has a molecular weight of 626.81 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1H-indazol-5-yl(methyl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 21102033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).