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

C38H41N5O6 — CID 6670576

IUPAC8-[(2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-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](OCc3ccc(CO)cc3)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C38H41N5O6/c1-26-34(36(46)43(40(26)2)31-11-7-4-8-12-31)29-21-32(49-33(22-29)48-24-28-15-13-27(23-44)14-16-28)35(45)41-19-17-38(18-20-41)37(47)39-25-42(38)30-9-5-3-6-10-30/h3-16,21,29,33,44H,17-20,22-25H2,1-2H3,(H,39,47)/t29-,33+/m1/s1
InChIKeySTTRNBSREBDVQU-CPBHLAHYSA-N
MW663.78 g/mol
LogP3.86
Rot. Bonds8

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

8-[(2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 6670576) has the molecular formula C38H41N5O6 and a molecular weight of 663.78 g/mol. Its IUPAC name is 8-[(2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[(2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID6670576
Molecular FormulaC38H41N5O6
Molecular Weight663.78 g/mol
Exact Mass663.31
IUPAC Name8-[(2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-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](OCc3ccc(CO)cc3)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C38H41N5O6/c1-26-34(36(46)43(40(26)2)31-11-7-4-8-12-31)29-21-32(49-33(22-29)48-24-28-15-13-27(23-44)14-16-28)35(45)41-19-17-38(18-20-41)37(47)39-25-42(38)30-9-5-3-6-10-30/h3-16,21,29,33,44H,17-20,22-25H2,1-2H3,(H,39,47)/t29-,33+/m1/s1
InChIKeySTTRNBSREBDVQU-CPBHLAHYSA-N
XLogP3.86
TPSA118.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.78
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[(2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-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,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[(2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 6670576) is 8-[(2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-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,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[(2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-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](OCc3ccc(CO)cc3)C2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 8-[(2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is STTRNBSREBDVQU-CPBHLAHYSA-N. The full InChI is InChI=1S/C38H41N5O6/c1-26-34(36(46)43(40(26)2)31-11-7-4-8-12-31)29-21-32(49-33(22-29)48-24-28-15-13-27(23-44)14-16-28)35(45)41-19-17-38(18-20-41)37(47)39-25-42(38)30-9-5-3-6-10-30/h3-16,21,29,33,44H,17-20,22-25H2,1-2H3,(H,39,47)/t29-,33+/m1/s1.
What are the key properties of 8-[(2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[(2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 663.78 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 6670576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).