3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[2-(1H-indazol-5-yl)phenyl]-8-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C31H36N6O3 — CID 154402697

About 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[2-(1H-indazol-5-yl)phenyl]-8-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[2-(1H-indazol-5-yl)phenyl]-8-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 154402697) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[2-(1H-indazol-5-yl)phenyl]-8-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[2-(1H-indazol-5-yl)phenyl]-8-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 154402697
• Molecular Formula: C31H36N6O3
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.28
• IUPAC Name: 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[2-(1H-indazol-5-yl)phenyl]-8-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: COCCN1CCC2(CC1)N=C(c1ccccc1-c1ccc3[nH]ncc3c1)N(CC1CN(C(=O)C3CC3)C1)C2=O
• InChI: InChI=1S/C31H36N6O3/c1-40-15-14-35-12-10-31(11-13-35)30(39)37(20-21-18-36(19-21)29(38)22-6-7-22)28(33-31)26-5-3-2-4-25(26)23-8-9-27-24(16-23)17-32-34-27/h2-5,8-9,16-17,21-22H,6-7,10-15,18-20H2,1H3,(H,32,34)
• InChIKey: OOKASAJZKHINHZ-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 94.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[2-(1H-indazol-5-yl)phenyl]-8-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[2-(1H-indazol-5-yl)phenyl]-8-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 154402697) is 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[2-(1H-indazol-5-yl)phenyl]-8-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[2-(1H-indazol-5-yl)phenyl]-8-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[2-(1H-indazol-5-yl)phenyl]-8-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is COCCN1CCC2(CC1)N=C(c1ccccc1-c1ccc3[nH]ncc3c1)N(CC1CN(C(=O)C3CC3)C1)C2=O.

What is the InChIKey of 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[2-(1H-indazol-5-yl)phenyl]-8-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is OOKASAJZKHINHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-40-15-14-35-12-10-31(11-13-35)30(39)37(20-21-18-36(19-21)29(38)22-6-7-22)28(33-31)26-5-3-2-4-25(26)23-8-9-27-24(16-23)17-32-34-27/h2-5,8-9,16-17,21-22H,6-7,10-15,18-20H2,1H3,(H,32,34).

What are the key properties of 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[2-(1H-indazol-5-yl)phenyl]-8-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[2-(1H-indazol-5-yl)phenyl]-8-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 540.67 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[2-(1H-indazol-5-yl)phenyl]-8-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 154402697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).