3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]benzamide

About 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]benzamide

3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]benzamide (PubChem CID 122177994) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]benzamide.

Molecular Properties

Compound Name	3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]benzamide
PubChem CID	122177994
Molecular Formula	C29H34N4O5
Molecular Weight	518.61 g/mol
Exact Mass	518.25
IUPAC Name	3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]benzamide
SMILES	COC[C@H](C)Oc1cc(C#Cc2cccc(OCCN3CCOCC3)c2)cc(C(=O)Nc2ccn(C)n2)c1
InChI	InChI=1S/C29H34N4O5/c1-22(21-35-3)38-27-19-24(17-25(20-27)29(34)30-28-9-10-32(2)31-28)8-7-23-5-4-6-26(18-23)37-16-13-33-11-14-36-15-12-33/h4-6,9-10,17-20,22H,11-16,21H2,1-3H3,(H,30,31,34)/t22-/m0/s1
InChIKey	SCKXJGWFLUCPHL-QFIPXVFZSA-N
XLogP	3.20
TPSA	87.08 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]benzamide?

The IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]benzamide (CID 122177994) is 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]benzamide.

What is the SMILES notation for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]benzamide?

The canonical SMILES for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]benzamide is COC[C@H](C)Oc1cc(C#Cc2cccc(OCCN3CCOCC3)c2)cc(C(=O)Nc2ccn(C)n2)c1.

What is the InChIKey of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]benzamide?

The InChIKey is SCKXJGWFLUCPHL-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-22(21-35-3)38-27-19-24(17-25(20-27)29(34)30-28-9-10-32(2)31-28)8-7-23-5-4-6-26(18-23)37-16-13-33-11-14-36-15-12-33/h4-6,9-10,17-20,22H,11-16,21H2,1-3H3,(H,30,31,34)/t22-/m0/s1.

What are the key properties of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]benzamide?

3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]benzamide has a molecular weight of 518.61 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]benzamide is sourced from PubChem (CID 122177994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).