8-[(2R,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C34H41N5O6 — CID 6669661

IUPAC8-[(2R,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1c([C@H]2C=C(C(=O)N3CCC4(CC3)C(=O)NCN4c3ccccc3)O[C@@H](OCCCCO)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C34H41N5O6/c1-24-30(32(42)39(36(24)2)27-13-7-4-8-14-27)25-21-28(45-29(22-25)44-20-10-9-19-40)31(41)37-17-15-34(16-18-37)33(43)35-23-38(34)26-11-5-3-6-12-26/h3-8,11-14,21,25,29,40H,9-10,15-20,22-23H2,1-2H3,(H,35,43)/t25-,29+/m0/s1
InChIKeyMXKMJABVLKIATH-ABYGYWHVSA-N
MW615.73 g/mol
LogP2.94
Rot. Bonds9

About 8-[(2R,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[(2R,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 6669661) has the molecular formula C34H41N5O6 and a molecular weight of 615.73 g/mol. Its IUPAC name is 8-[(2R,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[(2R,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID6669661
Molecular FormulaC34H41N5O6
Molecular Weight615.73 g/mol
Exact Mass615.31
IUPAC Name8-[(2R,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1c([C@H]2C=C(C(=O)N3CCC4(CC3)C(=O)NCN4c3ccccc3)O[C@@H](OCCCCO)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C34H41N5O6/c1-24-30(32(42)39(36(24)2)27-13-7-4-8-14-27)25-21-28(45-29(22-25)44-20-10-9-19-40)31(41)37-17-15-34(16-18-37)33(43)35-23-38(34)26-11-5-3-6-12-26/h3-8,11-14,21,25,29,40H,9-10,15-20,22-23H2,1-2H3,(H,35,43)/t25-,29+/m0/s1
InChIKeyMXKMJABVLKIATH-ABYGYWHVSA-N
XLogP2.94
TPSA118.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.73
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(2R,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[(2R,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 6669661) is 8-[(2R,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[(2R,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[(2R,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is Cc1c([C@H]2C=C(C(=O)N3CCC4(CC3)C(=O)NCN4c3ccccc3)O[C@@H](OCCCCO)C2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 8-[(2R,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is MXKMJABVLKIATH-ABYGYWHVSA-N. The full InChI is InChI=1S/C34H41N5O6/c1-24-30(32(42)39(36(24)2)27-13-7-4-8-14-27)25-21-28(45-29(22-25)44-20-10-9-19-40)31(41)37-17-15-34(16-18-37)33(43)35-23-38(34)26-11-5-3-6-12-26/h3-8,11-14,21,25,29,40H,9-10,15-20,22-23H2,1-2H3,(H,35,43)/t25-,29+/m0/s1.
What are the key properties of 8-[(2R,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[(2R,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 615.73 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 6669661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).