1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione

C33H40N6O5 — CID 10438558

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 10438558) has the molecular formula C33H40N6O5 and a molecular weight of 600.72 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
• PubChem CID: 10438558
• Molecular Formula: C33H40N6O5
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.31
• IUPAC Name: 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
• SMILES: Cc1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC3(CC2)OCCO3)cc2cn[nH]c12
• InChI: InChI=1S/C33H40N6O5/c1-22-16-23(18-26-20-34-36-30(22)26)17-25(31(41)38-12-8-33(9-13-38)43-14-15-44-33)19-29(40)37-10-6-27(7-11-37)39-21-24-4-2-3-5-28(24)35-32(39)42/h2-5,16,18,20,25,27H,6-15,17,19,21H2,1H3,(H,34,36)(H,35,42)
• InChIKey: SOQUHMYZFBIDNN-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 120.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?

The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione (CID 10438558) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione.

What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?

The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione is Cc1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC3(CC2)OCCO3)cc2cn[nH]c12.

What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?

The InChIKey is SOQUHMYZFBIDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O5/c1-22-16-23(18-26-20-34-36-30(22)26)17-25(31(41)38-12-8-33(9-13-38)43-14-15-44-33)19-29(40)37-10-6-27(7-11-37)39-21-24-4-2-3-5-28(24)35-32(39)42/h2-5,16,18,20,25,27H,6-15,17,19,21H2,1H3,(H,34,36)(H,35,42).

What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 600.72 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 10438558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).