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

C28H36N4O3 — CID 139370501

IUPAC3-[[7-(2-cyclopropylpyrrolidine-1-carbonyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
SMILESO=C(N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCCC1C1CC1
InChIInChI=1S/C28H36N4O3/c33-25-17-23(21-7-2-1-3-8-21)29-20-31(25)19-28(35)14-16-30(18-27(28)12-4-5-13-27)26(34)32-15-6-9-24(32)22-10-11-22/h1-3,7-8,17,20,22,24,35H,4-6,9-16,18-19H2
InChIKeyLDGQECQCSDVZBV-UHFFFAOYSA-N
MW476.62 g/mol
LogP3.90
Rot. Bonds4

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

3-[[7-(2-cyclopropylpyrrolidine-1-carbonyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (PubChem CID 139370501) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 3-[[7-(2-cyclopropylpyrrolidine-1-carbonyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[7-(2-cyclopropylpyrrolidine-1-carbonyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
PubChem CID139370501
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name3-[[7-(2-cyclopropylpyrrolidine-1-carbonyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
SMILESO=C(N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCCC1C1CC1
InChIInChI=1S/C28H36N4O3/c33-25-17-23(21-7-2-1-3-8-21)29-20-31(25)19-28(35)14-16-30(18-27(28)12-4-5-13-27)26(34)32-15-6-9-24(32)22-10-11-22/h1-3,7-8,17,20,22,24,35H,4-6,9-16,18-19H2
InChIKeyLDGQECQCSDVZBV-UHFFFAOYSA-N
XLogP3.90
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(2-cyclopropylpyrrolidine-1-carbonyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The IUPAC name of 3-[[7-(2-cyclopropylpyrrolidine-1-carbonyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (CID 139370501) is 3-[[7-(2-cyclopropylpyrrolidine-1-carbonyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.
What is the SMILES notation for 3-[[7-(2-cyclopropylpyrrolidine-1-carbonyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The canonical SMILES for 3-[[7-(2-cyclopropylpyrrolidine-1-carbonyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is O=C(N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCCC1C1CC1.
What is the InChIKey of 3-[[7-(2-cyclopropylpyrrolidine-1-carbonyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The InChIKey is LDGQECQCSDVZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c33-25-17-23(21-7-2-1-3-8-21)29-20-31(25)19-28(35)14-16-30(18-27(28)12-4-5-13-27)26(34)32-15-6-9-24(32)22-10-11-22/h1-3,7-8,17,20,22,24,35H,4-6,9-16,18-19H2.
What are the key properties of 3-[[7-(2-cyclopropylpyrrolidine-1-carbonyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
3-[[7-(2-cyclopropylpyrrolidine-1-carbonyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one has a molecular weight of 476.62 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(2-cyclopropylpyrrolidine-1-carbonyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 139370501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).