ethyl 1-[(3-methoxyphenyl)methyl]-3-[4-methoxy-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C26H31N7O5 — CID 139532340

About ethyl 1-[(3-methoxyphenyl)methyl]-3-[4-methoxy-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

ethyl 1-[(3-methoxyphenyl)methyl]-3-[4-methoxy-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 139532340) has the molecular formula C26H31N7O5 and a molecular weight of 521.58 g/mol. Its IUPAC name is ethyl 1-[(3-methoxyphenyl)methyl]-3-[4-methoxy-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(3-methoxyphenyl)methyl]-3-[4-methoxy-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
• PubChem CID: 139532340
• Molecular Formula: C26H31N7O5
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.24
• IUPAC Name: ethyl 1-[(3-methoxyphenyl)methyl]-3-[4-methoxy-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
• SMILES: CCOC(=O)N1CCC2(CC1)CN(c1ncc(-c3cn[nH]c3)c(OC)n1)C(=O)N2Cc1cccc(OC)c1
• InChI: InChI=1S/C26H31N7O5/c1-4-38-25(35)31-10-8-26(9-11-31)17-32(24(34)33(26)16-18-6-5-7-20(12-18)36-2)23-27-15-21(22(30-23)37-3)19-13-28-29-14-19/h5-7,12-15H,4,8-11,16-17H2,1-3H3,(H,28,29)
• InChIKey: XEMOVKHIXXSXPD-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 126.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-methoxyphenyl)methyl]-3-[4-methoxy-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?

The IUPAC name of ethyl 1-[(3-methoxyphenyl)methyl]-3-[4-methoxy-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 139532340) is ethyl 1-[(3-methoxyphenyl)methyl]-3-[4-methoxy-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for ethyl 1-[(3-methoxyphenyl)methyl]-3-[4-methoxy-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for ethyl 1-[(3-methoxyphenyl)methyl]-3-[4-methoxy-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is CCOC(=O)N1CCC2(CC1)CN(c1ncc(-c3cn[nH]c3)c(OC)n1)C(=O)N2Cc1cccc(OC)c1.

What is the InChIKey of ethyl 1-[(3-methoxyphenyl)methyl]-3-[4-methoxy-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?

The InChIKey is XEMOVKHIXXSXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O5/c1-4-38-25(35)31-10-8-26(9-11-31)17-32(24(34)33(26)16-18-6-5-7-20(12-18)36-2)23-27-15-21(22(30-23)37-3)19-13-28-29-14-19/h5-7,12-15H,4,8-11,16-17H2,1-3H3,(H,28,29).

What are the key properties of ethyl 1-[(3-methoxyphenyl)methyl]-3-[4-methoxy-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?

ethyl 1-[(3-methoxyphenyl)methyl]-3-[4-methoxy-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 521.58 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(3-methoxyphenyl)methyl]-3-[4-methoxy-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 139532340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).