3-[[(10S)-10-hydroxy-7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one

C31H36N4O3 — CID 139375476

IUPAC3-[[(10S)-10-hydroxy-7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
SMILESO=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCC[C@H]1c1ccccc1
InChIInChI=1S/C31H36N4O3/c36-28-20-26(24-10-3-1-4-11-24)32-23-34(28)22-31(38)17-19-33(21-30(31)15-7-8-16-30)29(37)35-18-9-14-27(35)25-12-5-2-6-13-25/h1-6,10-13,20,23,27,38H,7-9,14-19,21-22H2/t27-,31+/m0/s1
InChIKeyXOTPZXBJRXKSBO-JTSJOTPCSA-N
MW512.65 g/mol
LogP4.86
Rot. Bonds4

About 3-[[(10S)-10-hydroxy-7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one

3-[[(10S)-10-hydroxy-7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (PubChem CID 139375476) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is 3-[[(10S)-10-hydroxy-7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[(10S)-10-hydroxy-7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
PubChem CID139375476
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC Name3-[[(10S)-10-hydroxy-7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
SMILESO=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCC[C@H]1c1ccccc1
InChIInChI=1S/C31H36N4O3/c36-28-20-26(24-10-3-1-4-11-24)32-23-34(28)22-31(38)17-19-33(21-30(31)15-7-8-16-30)29(37)35-18-9-14-27(35)25-12-5-2-6-13-25/h1-6,10-13,20,23,27,38H,7-9,14-19,21-22H2/t27-,31+/m0/s1
InChIKeyXOTPZXBJRXKSBO-JTSJOTPCSA-N
XLogP4.86
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[(10S)-10-hydroxy-7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11053213, Example 119
CID 134209641
US11807646, Example 320
CID 139369772
US11807646, Example 299
CID 139369776
US11807646, Example 330
CID 139369896
US11807646, Example 315
CID 139369986
US11807646, Example 210
CID 139370031
US11807646, Example 288
CID 139370388
US11807646, Example 290
CID 139370405
US11807646, Example 278
CID 139370412
US11807646, Example 314
CID 139370423
US11807646, Example 306
CID 139370430
US11807646, Example 300
CID 139370440

Frequently Asked Questions

What is the IUPAC name of 3-[[(10S)-10-hydroxy-7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The IUPAC name of 3-[[(10S)-10-hydroxy-7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (CID 139375476) is 3-[[(10S)-10-hydroxy-7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.
What is the SMILES notation for 3-[[(10S)-10-hydroxy-7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The canonical SMILES for 3-[[(10S)-10-hydroxy-7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCC[C@H]1c1ccccc1.
What is the InChIKey of 3-[[(10S)-10-hydroxy-7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The InChIKey is XOTPZXBJRXKSBO-JTSJOTPCSA-N. The full InChI is InChI=1S/C31H36N4O3/c36-28-20-26(24-10-3-1-4-11-24)32-23-34(28)22-31(38)17-19-33(21-30(31)15-7-8-16-30)29(37)35-18-9-14-27(35)25-12-5-2-6-13-25/h1-6,10-13,20,23,27,38H,7-9,14-19,21-22H2/t27-,31+/m0/s1.
What are the key properties of 3-[[(10S)-10-hydroxy-7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
3-[[(10S)-10-hydroxy-7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one has a molecular weight of 512.65 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(10S)-10-hydroxy-7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 139375476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).