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

C31H37N5O3 — CID 139370031

IUPAC3-[[(10S)-10-hydroxy-7-[(2S)-2-phenylpiperazine-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)N1CCNC[C@@H]1c1ccccc1
InChIInChI=1S/C31H37N5O3/c37-28-19-26(24-9-3-1-4-10-24)33-23-35(28)22-31(39)15-17-34(21-30(31)13-7-8-14-30)29(38)36-18-16-32-20-27(36)25-11-5-2-6-12-25/h1-6,9-12,19,23,27,32,39H,7-8,13-18,20-22H2/t27-,31-/m1/s1
InChIKeyMXTJOAKBZHOLMB-DLFZDVPBSA-N
MW527.67 g/mol
LogP3.67
Rot. Bonds4

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

3-[[(10S)-10-hydroxy-7-[(2S)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (PubChem CID 139370031) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is 3-[[(10S)-10-hydroxy-7-[(2S)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[(10S)-10-hydroxy-7-[(2S)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
PubChem CID139370031
Molecular FormulaC31H37N5O3
Molecular Weight527.67 g/mol
Exact Mass527.29
IUPAC Name3-[[(10S)-10-hydroxy-7-[(2S)-2-phenylpiperazine-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)N1CCNC[C@@H]1c1ccccc1
InChIInChI=1S/C31H37N5O3/c37-28-19-26(24-9-3-1-4-10-24)33-23-35(28)22-31(39)15-17-34(21-30(31)13-7-8-14-30)29(38)36-18-16-32-20-27(36)25-11-5-2-6-12-25/h1-6,9-12,19,23,27,32,39H,7-8,13-18,20-22H2/t27-,31-/m1/s1
InChIKeyMXTJOAKBZHOLMB-DLFZDVPBSA-N
XLogP3.67
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(10S)-10-hydroxy-7-[(2S)-2-phenylpiperazine-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-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (CID 139370031) is 3-[[(10S)-10-hydroxy-7-[(2S)-2-phenylpiperazine-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-phenylpiperazine-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-phenylpiperazine-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)N1CCNC[C@@H]1c1ccccc1.
What is the InChIKey of 3-[[(10S)-10-hydroxy-7-[(2S)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The InChIKey is MXTJOAKBZHOLMB-DLFZDVPBSA-N. The full InChI is InChI=1S/C31H37N5O3/c37-28-19-26(24-9-3-1-4-10-24)33-23-35(28)22-31(39)15-17-34(21-30(31)13-7-8-14-30)29(38)36-18-16-32-20-27(36)25-11-5-2-6-12-25/h1-6,9-12,19,23,27,32,39H,7-8,13-18,20-22H2/t27-,31-/m1/s1.
What are the key properties of 3-[[(10S)-10-hydroxy-7-[(2S)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
3-[[(10S)-10-hydroxy-7-[(2S)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one has a molecular weight of 527.67 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(10S)-10-hydroxy-7-[(2S)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 139370031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).