4-(1-methylpyrazol-4-yl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C26H37N5O3 — CID 15980404

IUPAC4-(1-methylpyrazol-4-yl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(N2CCC3(CC2)CN(c2cnn(C)c2)C(=O)CO3)cc1
InChIInChI=1S/C26H37N5O3/c1-21-5-3-12-29(21)13-4-16-33-24-8-6-22(7-9-24)30-14-10-26(11-15-30)20-31(25(32)19-34-26)23-17-27-28(2)18-23/h6-9,17-18,21H,3-5,10-16,19-20H2,1-2H3/t21-/m1/s1
InChIKeyZVIZORTYSYSOPN-OAQYLSRUSA-N
MW467.61 g/mol
LogP3.08
Rot. Bonds7

About 4-(1-methylpyrazol-4-yl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-(1-methylpyrazol-4-yl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 15980404) has the molecular formula C26H37N5O3 and a molecular weight of 467.61 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID15980404
Molecular FormulaC26H37N5O3
Molecular Weight467.61 g/mol
Exact Mass467.29
IUPAC Name4-(1-methylpyrazol-4-yl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(N2CCC3(CC2)CN(c2cnn(C)c2)C(=O)CO3)cc1
InChIInChI=1S/C26H37N5O3/c1-21-5-3-12-29(21)13-4-16-33-24-8-6-22(7-9-24)30-14-10-26(11-15-30)20-31(25(32)19-34-26)23-17-27-28(2)18-23/h6-9,17-18,21H,3-5,10-16,19-20H2,1-2H3/t21-/m1/s1
InChIKeyZVIZORTYSYSOPN-OAQYLSRUSA-N
XLogP3.08
TPSA63.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 15980404) is 4-(1-methylpyrazol-4-yl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is C[C@@H]1CCCN1CCCOc1ccc(N2CCC3(CC2)CN(c2cnn(C)c2)C(=O)CO3)cc1.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is ZVIZORTYSYSOPN-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H37N5O3/c1-21-5-3-12-29(21)13-4-16-33-24-8-6-22(7-9-24)30-14-10-26(11-15-30)20-31(25(32)19-34-26)23-17-27-28(2)18-23/h6-9,17-18,21H,3-5,10-16,19-20H2,1-2H3/t21-/m1/s1.
What are the key properties of 4-(1-methylpyrazol-4-yl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-(1-methylpyrazol-4-yl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 467.61 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 15980404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).