3-[4-[2-(1-bicyclo[2.2.0]hexanyl)propanoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

C30H35N3O5 — CID 143092212

About 3-[4-[2-(1-bicyclo[2.2.0]hexanyl)propanoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

3-[4-[2-(1-bicyclo[2.2.0]hexanyl)propanoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 143092212) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is 3-[4-[2-(1-bicyclo[2.2.0]hexanyl)propanoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

• Compound Name: 3-[4-[2-(1-bicyclo[2.2.0]hexanyl)propanoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
• PubChem CID: 143092212
• Molecular Formula: C30H35N3O5
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.26
• IUPAC Name: 3-[4-[2-(1-bicyclo[2.2.0]hexanyl)propanoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
• SMILES: COC[C@H](C)Oc1cc(Oc2ccc(C(=O)C(C)C34CCC3CC4)cc2)cc(C(=O)Nc2ccn(C)n2)c1
• InChI: InChI=1S/C30H35N3O5/c1-19(18-36-4)37-25-15-22(29(35)31-27-11-14-33(3)32-27)16-26(17-25)38-24-7-5-21(6-8-24)28(34)20(2)30-12-9-23(30)10-13-30/h5-8,11,14-17,19-20,23H,9-10,12-13,18H2,1-4H3,(H,31,32,35)/t19-,20?,23?,30?/m0/s1
• InChIKey: CEENKGFDTAOXGD-RBPDDLJUSA-N
• XLogP: 5.89
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1-bicyclo[2.2.0]hexanyl)propanoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?

The IUPAC name of 3-[4-[2-(1-bicyclo[2.2.0]hexanyl)propanoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (CID 143092212) is 3-[4-[2-(1-bicyclo[2.2.0]hexanyl)propanoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

What is the SMILES notation for 3-[4-[2-(1-bicyclo[2.2.0]hexanyl)propanoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?

The canonical SMILES for 3-[4-[2-(1-bicyclo[2.2.0]hexanyl)propanoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is COC[C@H](C)Oc1cc(Oc2ccc(C(=O)C(C)C34CCC3CC4)cc2)cc(C(=O)Nc2ccn(C)n2)c1.

What is the InChIKey of 3-[4-[2-(1-bicyclo[2.2.0]hexanyl)propanoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?

The InChIKey is CEENKGFDTAOXGD-RBPDDLJUSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-19(18-36-4)37-25-15-22(29(35)31-27-11-14-33(3)32-27)16-26(17-25)38-24-7-5-21(6-8-24)28(34)20(2)30-12-9-23(30)10-13-30/h5-8,11,14-17,19-20,23H,9-10,12-13,18H2,1-4H3,(H,31,32,35)/t19-,20?,23?,30?/m0/s1.

What are the key properties of 3-[4-[2-(1-bicyclo[2.2.0]hexanyl)propanoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?

3-[4-[2-(1-bicyclo[2.2.0]hexanyl)propanoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 517.63 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(1-bicyclo[2.2.0]hexanyl)propanoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 143092212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).