3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(oxan-2-yloxy)prop-1-ynyl]benzamide

C23H29N3O5 — CID 78319068

IUPAC3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(oxan-2-yloxy)prop-1-ynyl]benzamide
SMILESCOC[C@H](C)Oc1cc(C#CCOC2CCCCO2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C23H29N3O5/c1-17(16-28-3)31-20-14-18(7-6-12-30-22-8-4-5-11-29-22)13-19(15-20)23(27)24-21-9-10-26(2)25-21/h9-10,13-15,17,22H,4-5,8,11-12,16H2,1-3H3,(H,24,25,27)/t17-,22?/m0/s1
InChIKeyHSVMLHFCJZKUGL-LBOXEOMUSA-N
MW427.50 g/mol
LogP2.98
Rot. Bonds8

About 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(oxan-2-yloxy)prop-1-ynyl]benzamide

3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(oxan-2-yloxy)prop-1-ynyl]benzamide (PubChem CID 78319068) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(oxan-2-yloxy)prop-1-ynyl]benzamide.

Molecular Properties

Compound Name3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(oxan-2-yloxy)prop-1-ynyl]benzamide
PubChem CID78319068
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(oxan-2-yloxy)prop-1-ynyl]benzamide
SMILESCOC[C@H](C)Oc1cc(C#CCOC2CCCCO2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C23H29N3O5/c1-17(16-28-3)31-20-14-18(7-6-12-30-22-8-4-5-11-29-22)13-19(15-20)23(27)24-21-9-10-26(2)25-21/h9-10,13-15,17,22H,4-5,8,11-12,16H2,1-3H3,(H,24,25,27)/t17-,22?/m0/s1
InChIKeyHSVMLHFCJZKUGL-LBOXEOMUSA-N
XLogP2.98
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(oxan-2-yloxy)prop-1-ynyl]benzamide?
The IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(oxan-2-yloxy)prop-1-ynyl]benzamide (CID 78319068) is 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(oxan-2-yloxy)prop-1-ynyl]benzamide.
What is the SMILES notation for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(oxan-2-yloxy)prop-1-ynyl]benzamide?
The canonical SMILES for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(oxan-2-yloxy)prop-1-ynyl]benzamide is COC[C@H](C)Oc1cc(C#CCOC2CCCCO2)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-[3-(oxan-2-yloxy)prop-1-ynyl]benzamide?
The InChIKey is HSVMLHFCJZKUGL-LBOXEOMUSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-17(16-28-3)31-20-14-18(7-6-12-30-22-8-4-5-11-29-22)13-19(15-20)23(27)24-21-9-10-26(2)25-21/h9-10,13-15,17,22H,4-5,8,11-12,16H2,1-3H3,(H,24,25,27)/t17-,22?/m0/s1.
What are the key properties of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(oxan-2-yloxy)prop-1-ynyl]benzamide?
3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(oxan-2-yloxy)prop-1-ynyl]benzamide has a molecular weight of 427.50 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-[3-(oxan-2-yloxy)prop-1-ynyl]benzamide is sourced from PubChem (CID 78319068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).