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

C35H43N5O6 — CID 6671513

IUPAC8-[(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCO[C@H]1OC(C(=O)N2CCC3(CC2)C(=O)NCN3c2ccccc2)=C[C@@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@@H]1CCCO
InChIInChI=1S/C35H43N5O6/c1-4-45-33-27(16-11-21-41)28(30-24(2)37(3)40(32(30)43)26-14-9-6-10-15-26)22-29(46-33)31(42)38-19-17-35(18-20-38)34(44)36-23-39(35)25-12-7-5-8-13-25/h5-10,12-15,22,27-28,33,41H,4,11,16-21,23H2,1-3H3,(H,36,44)/t27-,28+,33-/m0/s1
InChIKeyXOYJFNNWBHQLMJ-DWZXRANWSA-N
MW629.76 g/mol
LogP3.19
Rot. Bonds9

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

8-[(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 6671513) has the molecular formula C35H43N5O6 and a molecular weight of 629.76 g/mol. Its IUPAC name is 8-[(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID6671513
Molecular FormulaC35H43N5O6
Molecular Weight629.76 g/mol
Exact Mass629.32
IUPAC Name8-[(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCO[C@H]1OC(C(=O)N2CCC3(CC2)C(=O)NCN3c2ccccc2)=C[C@@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@@H]1CCCO
InChIInChI=1S/C35H43N5O6/c1-4-45-33-27(16-11-21-41)28(30-24(2)37(3)40(32(30)43)26-14-9-6-10-15-26)22-29(46-33)31(42)38-19-17-35(18-20-38)34(44)36-23-39(35)25-12-7-5-8-13-25/h5-10,12-15,22,27-28,33,41H,4,11,16-21,23H2,1-3H3,(H,36,44)/t27-,28+,33-/m0/s1
InChIKeyXOYJFNNWBHQLMJ-DWZXRANWSA-N
XLogP3.19
TPSA118.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.76
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 6671513) is 8-[(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-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-[(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CCO[C@H]1OC(C(=O)N2CCC3(CC2)C(=O)NCN3c2ccccc2)=C[C@@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@@H]1CCCO.
What is the InChIKey of 8-[(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is XOYJFNNWBHQLMJ-DWZXRANWSA-N. The full InChI is InChI=1S/C35H43N5O6/c1-4-45-33-27(16-11-21-41)28(30-24(2)37(3)40(32(30)43)26-14-9-6-10-15-26)22-29(46-33)31(42)38-19-17-35(18-20-38)34(44)36-23-39(35)25-12-7-5-8-13-25/h5-10,12-15,22,27-28,33,41H,4,11,16-21,23H2,1-3H3,(H,36,44)/t27-,28+,33-/m0/s1.
What are the key properties of 8-[(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 629.76 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 6671513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).