(1-phenylpyrazol-4-yl)-[(6R)-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone

C22H27N7O2 — CID 97398015

IUPAC(1-phenylpyrazol-4-yl)-[(6R)-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone
SMILESO=C(c1cnn(-c2ccccc2)c1)N1CCC[C@]2(COCCN(Cc3cn[nH]n3)C2)C1
InChIInChI=1S/C22H27N7O2/c30-21(18-11-24-29(13-18)20-5-2-1-3-6-20)28-8-4-7-22(16-28)15-27(9-10-31-17-22)14-19-12-23-26-25-19/h1-3,5-6,11-13H,4,7-10,14-17H2,(H,23,25,26)/t22-/m1/s1
InChIKeyOHDDORSAHSSSEL-JOCHJYFZSA-N
MW421.51 g/mol
LogP1.75
Rot. Bonds4

About (1-phenylpyrazol-4-yl)-[(6R)-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone

(1-phenylpyrazol-4-yl)-[(6R)-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone (PubChem CID 97398015) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is (1-phenylpyrazol-4-yl)-[(6R)-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone.

Molecular Properties

Compound Name(1-phenylpyrazol-4-yl)-[(6R)-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone
PubChem CID97398015
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name(1-phenylpyrazol-4-yl)-[(6R)-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone
SMILESO=C(c1cnn(-c2ccccc2)c1)N1CCC[C@]2(COCCN(Cc3cn[nH]n3)C2)C1
InChIInChI=1S/C22H27N7O2/c30-21(18-11-24-29(13-18)20-5-2-1-3-6-20)28-8-4-7-22(16-28)15-27(9-10-31-17-22)14-19-12-23-26-25-19/h1-3,5-6,11-13H,4,7-10,14-17H2,(H,23,25,26)/t22-/m1/s1
InChIKeyOHDDORSAHSSSEL-JOCHJYFZSA-N
XLogP1.75
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-phenylpyrazol-4-yl)-[(6R)-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone?
The IUPAC name of (1-phenylpyrazol-4-yl)-[(6R)-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone (CID 97398015) is (1-phenylpyrazol-4-yl)-[(6R)-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone.
What is the SMILES notation for (1-phenylpyrazol-4-yl)-[(6R)-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone?
The canonical SMILES for (1-phenylpyrazol-4-yl)-[(6R)-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone is O=C(c1cnn(-c2ccccc2)c1)N1CCC[C@]2(COCCN(Cc3cn[nH]n3)C2)C1.
What is the InChIKey of (1-phenylpyrazol-4-yl)-[(6R)-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone?
The InChIKey is OHDDORSAHSSSEL-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H27N7O2/c30-21(18-11-24-29(13-18)20-5-2-1-3-6-20)28-8-4-7-22(16-28)15-27(9-10-31-17-22)14-19-12-23-26-25-19/h1-3,5-6,11-13H,4,7-10,14-17H2,(H,23,25,26)/t22-/m1/s1.
What are the key properties of (1-phenylpyrazol-4-yl)-[(6R)-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone?
(1-phenylpyrazol-4-yl)-[(6R)-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone has a molecular weight of 421.51 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylpyrazol-4-yl)-[(6R)-11-(2H-triazol-4-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone is sourced from PubChem (CID 97398015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).