1-[(3-methoxyphenyl)methyl]-8-(oxetane-3-carbonyl)-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one

C27H34N6O4 — CID 155922134

About 1-[(3-methoxyphenyl)methyl]-8-(oxetane-3-carbonyl)-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one

1-[(3-methoxyphenyl)methyl]-8-(oxetane-3-carbonyl)-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 155922134) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-8-(oxetane-3-carbonyl)-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 1-[(3-methoxyphenyl)methyl]-8-(oxetane-3-carbonyl)-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one
• PubChem CID: 155922134
• Molecular Formula: C27H34N6O4
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.26
• IUPAC Name: 1-[(3-methoxyphenyl)methyl]-8-(oxetane-3-carbonyl)-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one
• SMILES: COc1cccc(CN2C(=O)N(c3ccc(C4CNNC4)cn3)CC23CCN(C(=O)C2COC2)CC3)c1
• InChI: InChI=1S/C27H34N6O4/c1-36-23-4-2-3-19(11-23)15-33-26(35)32(24-6-5-20(12-28-24)21-13-29-30-14-21)18-27(33)7-9-31(10-8-27)25(34)22-16-37-17-22/h2-6,11-12,21-22,29-30H,7-10,13-18H2,1H3
• InChIKey: MHAZUOSDOXXQRA-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-8-(oxetane-3-carbonyl)-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one?

The IUPAC name of 1-[(3-methoxyphenyl)methyl]-8-(oxetane-3-carbonyl)-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one (CID 155922134) is 1-[(3-methoxyphenyl)methyl]-8-(oxetane-3-carbonyl)-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one.

What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-8-(oxetane-3-carbonyl)-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one?

The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-8-(oxetane-3-carbonyl)-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one is COc1cccc(CN2C(=O)N(c3ccc(C4CNNC4)cn3)CC23CCN(C(=O)C2COC2)CC3)c1.

What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-8-(oxetane-3-carbonyl)-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one?

The InChIKey is MHAZUOSDOXXQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4/c1-36-23-4-2-3-19(11-23)15-33-26(35)32(24-6-5-20(12-28-24)21-13-29-30-14-21)18-27(33)7-9-31(10-8-27)25(34)22-16-37-17-22/h2-6,11-12,21-22,29-30H,7-10,13-18H2,1H3.

What are the key properties of 1-[(3-methoxyphenyl)methyl]-8-(oxetane-3-carbonyl)-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one?

1-[(3-methoxyphenyl)methyl]-8-(oxetane-3-carbonyl)-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 506.61 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-methoxyphenyl)methyl]-8-(oxetane-3-carbonyl)-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 155922134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).