3-[2-(3,3-dimethylpyrrolidin-1-yl)-2-oxoethyl]-8-(1H-indazole-5-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C29H34N6O3 — CID 134540544

About 3-[2-(3,3-dimethylpyrrolidin-1-yl)-2-oxoethyl]-8-(1H-indazole-5-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

3-[2-(3,3-dimethylpyrrolidin-1-yl)-2-oxoethyl]-8-(1H-indazole-5-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 134540544) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 3-[2-(3,3-dimethylpyrrolidin-1-yl)-2-oxoethyl]-8-(1H-indazole-5-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 3-[2-(3,3-dimethylpyrrolidin-1-yl)-2-oxoethyl]-8-(1H-indazole-5-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 134540544
• Molecular Formula: C29H34N6O3
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.27
• IUPAC Name: 3-[2-(3,3-dimethylpyrrolidin-1-yl)-2-oxoethyl]-8-(1H-indazole-5-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: CC1(C)CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc5[nH]ncc5c4)CC3)C2=O)C1
• InChI: InChI=1S/C29H34N6O3/c1-28(2)10-13-33(19-28)25(36)18-34-20-35(23-6-4-3-5-7-23)29(27(34)38)11-14-32(15-12-29)26(37)21-8-9-24-22(16-21)17-30-31-24/h3-9,16-17H,10-15,18-20H2,1-2H3,(H,30,31)
• InChIKey: XJVJYSCTGJVJFB-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 92.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,3-dimethylpyrrolidin-1-yl)-2-oxoethyl]-8-(1H-indazole-5-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 3-[2-(3,3-dimethylpyrrolidin-1-yl)-2-oxoethyl]-8-(1H-indazole-5-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 134540544) is 3-[2-(3,3-dimethylpyrrolidin-1-yl)-2-oxoethyl]-8-(1H-indazole-5-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 3-[2-(3,3-dimethylpyrrolidin-1-yl)-2-oxoethyl]-8-(1H-indazole-5-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 3-[2-(3,3-dimethylpyrrolidin-1-yl)-2-oxoethyl]-8-(1H-indazole-5-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CC1(C)CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc5[nH]ncc5c4)CC3)C2=O)C1.

What is the InChIKey of 3-[2-(3,3-dimethylpyrrolidin-1-yl)-2-oxoethyl]-8-(1H-indazole-5-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is XJVJYSCTGJVJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-28(2)10-13-33(19-28)25(36)18-34-20-35(23-6-4-3-5-7-23)29(27(34)38)11-14-32(15-12-29)26(37)21-8-9-24-22(16-21)17-30-31-24/h3-9,16-17H,10-15,18-20H2,1-2H3,(H,30,31).

What are the key properties of 3-[2-(3,3-dimethylpyrrolidin-1-yl)-2-oxoethyl]-8-(1H-indazole-5-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

3-[2-(3,3-dimethylpyrrolidin-1-yl)-2-oxoethyl]-8-(1H-indazole-5-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 514.63 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3,3-dimethylpyrrolidin-1-yl)-2-oxoethyl]-8-(1H-indazole-5-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 134540544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).