N-[(2R,4R)-2-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1,9-dioxaspiro[5.5]undecan-4-yl]acetamide

C22H29N3O4 — CID 110134113

IUPACN-[(2R,4R)-2-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1,9-dioxaspiro[5.5]undecan-4-yl]acetamide
SMILESCOc1ccc([C@H]2C[C@@H](NC(C)=O)CC3(CCOCC3)O2)cc1Cn1cccn1
InChIInChI=1S/C22H29N3O4/c1-16(26)24-19-13-21(29-22(14-19)6-10-28-11-7-22)17-4-5-20(27-2)18(12-17)15-25-9-3-8-23-25/h3-5,8-9,12,19,21H,6-7,10-11,13-15H2,1-2H3,(H,24,26)/t19-,21-/m1/s1
InChIKeyMGJRAMSZVUPQMX-TZIWHRDSSA-N
MW399.49 g/mol
LogP2.85
Rot. Bonds5

About N-[(2R,4R)-2-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1,9-dioxaspiro[5.5]undecan-4-yl]acetamide

N-[(2R,4R)-2-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1,9-dioxaspiro[5.5]undecan-4-yl]acetamide (PubChem CID 110134113) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[(2R,4R)-2-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1,9-dioxaspiro[5.5]undecan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R)-2-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1,9-dioxaspiro[5.5]undecan-4-yl]acetamide
PubChem CID110134113
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC NameN-[(2R,4R)-2-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1,9-dioxaspiro[5.5]undecan-4-yl]acetamide
SMILESCOc1ccc([C@H]2C[C@@H](NC(C)=O)CC3(CCOCC3)O2)cc1Cn1cccn1
InChIInChI=1S/C22H29N3O4/c1-16(26)24-19-13-21(29-22(14-19)6-10-28-11-7-22)17-4-5-20(27-2)18(12-17)15-25-9-3-8-23-25/h3-5,8-9,12,19,21H,6-7,10-11,13-15H2,1-2H3,(H,24,26)/t19-,21-/m1/s1
InChIKeyMGJRAMSZVUPQMX-TZIWHRDSSA-N
XLogP2.85
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R)-2-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1,9-dioxaspiro[5.5]undecan-4-yl]acetamide?
The IUPAC name of N-[(2R,4R)-2-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1,9-dioxaspiro[5.5]undecan-4-yl]acetamide (CID 110134113) is N-[(2R,4R)-2-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1,9-dioxaspiro[5.5]undecan-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4R)-2-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1,9-dioxaspiro[5.5]undecan-4-yl]acetamide?
The canonical SMILES for N-[(2R,4R)-2-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1,9-dioxaspiro[5.5]undecan-4-yl]acetamide is COc1ccc([C@H]2C[C@@H](NC(C)=O)CC3(CCOCC3)O2)cc1Cn1cccn1.
What is the InChIKey of N-[(2R,4R)-2-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1,9-dioxaspiro[5.5]undecan-4-yl]acetamide?
The InChIKey is MGJRAMSZVUPQMX-TZIWHRDSSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-16(26)24-19-13-21(29-22(14-19)6-10-28-11-7-22)17-4-5-20(27-2)18(12-17)15-25-9-3-8-23-25/h3-5,8-9,12,19,21H,6-7,10-11,13-15H2,1-2H3,(H,24,26)/t19-,21-/m1/s1.
What are the key properties of N-[(2R,4R)-2-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1,9-dioxaspiro[5.5]undecan-4-yl]acetamide?
N-[(2R,4R)-2-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1,9-dioxaspiro[5.5]undecan-4-yl]acetamide has a molecular weight of 399.49 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R)-2-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1,9-dioxaspiro[5.5]undecan-4-yl]acetamide is sourced from PubChem (CID 110134113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).