3-[[1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-2-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one

C31H35N5O4 — CID 123557237

IUPAC3-[[1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-2-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one
SMILESCC(O)C(=O)N1CCC(CN2C(=O)C3(CCOCC3)N=C2c2ccc(-c3ccc(-c4cnn(C)c4)cc3)cc2)C1
InChIInChI=1S/C31H35N5O4/c1-21(37)29(38)35-14-11-22(18-35)19-36-28(33-31(30(36)39)12-15-40-16-13-31)26-9-7-24(8-10-26)23-3-5-25(6-4-23)27-17-32-34(2)20-27/h3-10,17,20-22,37H,11-16,18-19H2,1-2H3
InChIKeyYPSJQEHZICIXTR-UHFFFAOYSA-N
MW541.65 g/mol
LogP3.12
Rot. Bonds6

About 3-[[1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-2-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one

3-[[1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-2-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one (PubChem CID 123557237) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is 3-[[1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-2-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name3-[[1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-2-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one
PubChem CID123557237
Molecular FormulaC31H35N5O4
Molecular Weight541.65 g/mol
Exact Mass541.27
IUPAC Name3-[[1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-2-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one
SMILESCC(O)C(=O)N1CCC(CN2C(=O)C3(CCOCC3)N=C2c2ccc(-c3ccc(-c4cnn(C)c4)cc3)cc2)C1
InChIInChI=1S/C31H35N5O4/c1-21(37)29(38)35-14-11-22(18-35)19-36-28(33-31(30(36)39)12-15-40-16-13-31)26-9-7-24(8-10-26)23-3-5-25(6-4-23)27-17-32-34(2)20-27/h3-10,17,20-22,37H,11-16,18-19H2,1-2H3
InChIKeyYPSJQEHZICIXTR-UHFFFAOYSA-N
XLogP3.12
TPSA100.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-2-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-2-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 3-[[1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-2-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one (CID 123557237) is 3-[[1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-2-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 3-[[1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-2-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 3-[[1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-2-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one is CC(O)C(=O)N1CCC(CN2C(=O)C3(CCOCC3)N=C2c2ccc(-c3ccc(-c4cnn(C)c4)cc3)cc2)C1.
What is the InChIKey of 3-[[1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-2-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one?
The InChIKey is YPSJQEHZICIXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-21(37)29(38)35-14-11-22(18-35)19-36-28(33-31(30(36)39)12-15-40-16-13-31)26-9-7-24(8-10-26)23-3-5-25(6-4-23)27-17-32-34(2)20-27/h3-10,17,20-22,37H,11-16,18-19H2,1-2H3.
What are the key properties of 3-[[1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-2-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one?
3-[[1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-2-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one has a molecular weight of 541.65 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-2-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 123557237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).