10-[3-(3-methylpyrazol-1-yl)propanoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one

C22H28N4O3 — CID 155999641

IUPAC10-[3-(3-methylpyrazol-1-yl)propanoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
SMILESCc1ccn(CCC(=O)N2CCCC3(CC2)CN(c2ccccc2)C(=O)CO3)n1
InChIInChI=1S/C22H28N4O3/c1-18-8-13-25(23-18)14-9-20(27)24-12-5-10-22(11-15-24)17-26(21(28)16-29-22)19-6-3-2-4-7-19/h2-4,6-8,13H,5,9-12,14-17H2,1H3
InChIKeyOXJSLRGKNGXWBX-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.40
Rot. Bonds4

About 10-[3-(3-methylpyrazol-1-yl)propanoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one

10-[3-(3-methylpyrazol-1-yl)propanoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one (PubChem CID 155999641) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 10-[3-(3-methylpyrazol-1-yl)propanoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one.

Molecular Properties

Compound Name10-[3-(3-methylpyrazol-1-yl)propanoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
PubChem CID155999641
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name10-[3-(3-methylpyrazol-1-yl)propanoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
SMILESCc1ccn(CCC(=O)N2CCCC3(CC2)CN(c2ccccc2)C(=O)CO3)n1
InChIInChI=1S/C22H28N4O3/c1-18-8-13-25(23-18)14-9-20(27)24-12-5-10-22(11-15-24)17-26(21(28)16-29-22)19-6-3-2-4-7-19/h2-4,6-8,13H,5,9-12,14-17H2,1H3
InChIKeyOXJSLRGKNGXWBX-UHFFFAOYSA-N
XLogP2.40
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(3-methylpyrazol-1-yl)propanoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one?
The IUPAC name of 10-[3-(3-methylpyrazol-1-yl)propanoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one (CID 155999641) is 10-[3-(3-methylpyrazol-1-yl)propanoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one.
What is the SMILES notation for 10-[3-(3-methylpyrazol-1-yl)propanoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one?
The canonical SMILES for 10-[3-(3-methylpyrazol-1-yl)propanoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one is Cc1ccn(CCC(=O)N2CCCC3(CC2)CN(c2ccccc2)C(=O)CO3)n1.
What is the InChIKey of 10-[3-(3-methylpyrazol-1-yl)propanoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one?
The InChIKey is OXJSLRGKNGXWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-18-8-13-25(23-18)14-9-20(27)24-12-5-10-22(11-15-24)17-26(21(28)16-29-22)19-6-3-2-4-7-19/h2-4,6-8,13H,5,9-12,14-17H2,1H3.
What are the key properties of 10-[3-(3-methylpyrazol-1-yl)propanoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one?
10-[3-(3-methylpyrazol-1-yl)propanoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one has a molecular weight of 396.49 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(3-methylpyrazol-1-yl)propanoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one is sourced from PubChem (CID 155999641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).