9-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(1-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C27H37N5O3 — CID 66783787

IUPAC9-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(1-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCn1ccc(N2CC3(CCN(c4ccc(OC5CCN(C6CCC6)CC5)cc4)CC3)OCC2=O)n1
InChIInChI=1S/C27H37N5O3/c1-29-14-11-25(28-29)32-20-27(34-19-26(32)33)12-17-31(18-13-27)22-5-7-23(8-6-22)35-24-9-15-30(16-10-24)21-3-2-4-21/h5-8,11,14,21,24H,2-4,9-10,12-13,15-20H2,1H3
InChIKeyQOUOYFJFOSCISE-UHFFFAOYSA-N
MW479.63 g/mol
LogP3.22
Rot. Bonds5

About 9-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(1-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(1-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 66783787) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is 9-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(1-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(1-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID66783787
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC Name9-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(1-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCn1ccc(N2CC3(CCN(c4ccc(OC5CCN(C6CCC6)CC5)cc4)CC3)OCC2=O)n1
InChIInChI=1S/C27H37N5O3/c1-29-14-11-25(28-29)32-20-27(34-19-26(32)33)12-17-31(18-13-27)22-5-7-23(8-6-22)35-24-9-15-30(16-10-24)21-3-2-4-21/h5-8,11,14,21,24H,2-4,9-10,12-13,15-20H2,1H3
InChIKeyQOUOYFJFOSCISE-UHFFFAOYSA-N
XLogP3.22
TPSA63.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(1-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(1-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 66783787) is 9-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(1-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(1-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(1-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is Cn1ccc(N2CC3(CCN(c4ccc(OC5CCN(C6CCC6)CC5)cc4)CC3)OCC2=O)n1.
What is the InChIKey of 9-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(1-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is QOUOYFJFOSCISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-29-14-11-25(28-29)32-20-27(34-19-26(32)33)12-17-31(18-13-27)22-5-7-23(8-6-22)35-24-9-15-30(16-10-24)21-3-2-4-21/h5-8,11,14,21,24H,2-4,9-10,12-13,15-20H2,1H3.
What are the key properties of 9-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(1-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(1-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 479.63 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(1-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 66783787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).