2-(4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-[[(3R,5R)-3,5-dimethyl-1-adamantyl]oxy]ethyl]acetamide

C26H33N3O3 — CID 98210873

IUPAC2-(4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-[[(3R,5R)-3,5-dimethyl-1-adamantyl]oxy]ethyl]acetamide
SMILESC[C@]12CC3CC(OCCNC(=O)Cn4ncc5c4-c4ccccc4OC5)(C1)C[C@](C)(C3)C2
InChIInChI=1S/C26H33N3O3/c1-24-9-18-10-25(2,15-24)17-26(11-18,16-24)32-8-7-27-22(30)13-29-23-19(12-28-29)14-31-21-6-4-3-5-20(21)23/h3-6,12,18H,7-11,13-17H2,1-2H3,(H,27,30)/t18?,24-,25-,26?/m1/s1
InChIKeyFHKBRUYZZVLQLB-VFNQFOGHSA-N
MW435.57 g/mol
LogP4.32
Rot. Bonds6

About 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-[[(3R,5R)-3,5-dimethyl-1-adamantyl]oxy]ethyl]acetamide

2-(4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-[[(3R,5R)-3,5-dimethyl-1-adamantyl]oxy]ethyl]acetamide (PubChem CID 98210873) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-[[(3R,5R)-3,5-dimethyl-1-adamantyl]oxy]ethyl]acetamide.

Molecular Properties

Compound Name2-(4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-[[(3R,5R)-3,5-dimethyl-1-adamantyl]oxy]ethyl]acetamide
PubChem CID98210873
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name2-(4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-[[(3R,5R)-3,5-dimethyl-1-adamantyl]oxy]ethyl]acetamide
SMILESC[C@]12CC3CC(OCCNC(=O)Cn4ncc5c4-c4ccccc4OC5)(C1)C[C@](C)(C3)C2
InChIInChI=1S/C26H33N3O3/c1-24-9-18-10-25(2,15-24)17-26(11-18,16-24)32-8-7-27-22(30)13-29-23-19(12-28-29)14-31-21-6-4-3-5-20(21)23/h3-6,12,18H,7-11,13-17H2,1-2H3,(H,27,30)/t18?,24-,25-,26?/m1/s1
InChIKeyFHKBRUYZZVLQLB-VFNQFOGHSA-N
XLogP4.32
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-[[(3R,5R)-3,5-dimethyl-1-adamantyl]oxy]ethyl]acetamide?
The IUPAC name of 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-[[(3R,5R)-3,5-dimethyl-1-adamantyl]oxy]ethyl]acetamide (CID 98210873) is 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-[[(3R,5R)-3,5-dimethyl-1-adamantyl]oxy]ethyl]acetamide.
What is the SMILES notation for 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-[[(3R,5R)-3,5-dimethyl-1-adamantyl]oxy]ethyl]acetamide?
The canonical SMILES for 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-[[(3R,5R)-3,5-dimethyl-1-adamantyl]oxy]ethyl]acetamide is C[C@]12CC3CC(OCCNC(=O)Cn4ncc5c4-c4ccccc4OC5)(C1)C[C@](C)(C3)C2.
What is the InChIKey of 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-[[(3R,5R)-3,5-dimethyl-1-adamantyl]oxy]ethyl]acetamide?
The InChIKey is FHKBRUYZZVLQLB-VFNQFOGHSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-24-9-18-10-25(2,15-24)17-26(11-18,16-24)32-8-7-27-22(30)13-29-23-19(12-28-29)14-31-21-6-4-3-5-20(21)23/h3-6,12,18H,7-11,13-17H2,1-2H3,(H,27,30)/t18?,24-,25-,26?/m1/s1.
What are the key properties of 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-[[(3R,5R)-3,5-dimethyl-1-adamantyl]oxy]ethyl]acetamide?
2-(4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-[[(3R,5R)-3,5-dimethyl-1-adamantyl]oxy]ethyl]acetamide has a molecular weight of 435.57 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-[[(3R,5R)-3,5-dimethyl-1-adamantyl]oxy]ethyl]acetamide is sourced from PubChem (CID 98210873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).