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

C32H39N5O3 — CID 139375454

IUPAC3-[[(10S)-10-hydroxy-7-[(2R)-4-methyl-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
SMILESCN1CCN(C(=O)N2CC[C@@](O)(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1
InChIInChI=1S/C32H39N5O3/c1-34-18-19-37(28(21-34)26-12-6-3-7-13-26)30(39)35-17-16-32(40,31(22-35)14-8-9-15-31)23-36-24-33-27(20-29(36)38)25-10-4-2-5-11-25/h2-7,10-13,20,24,28,40H,8-9,14-19,21-23H2,1H3/t28-,32+/m0/s1
InChIKeyONQKCUDWLUMARG-GMCHKSTQSA-N
MW541.70 g/mol
LogP4.02
Rot. Bonds4

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

3-[[(10S)-10-hydroxy-7-[(2R)-4-methyl-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (PubChem CID 139375454) has the molecular formula C32H39N5O3 and a molecular weight of 541.70 g/mol. Its IUPAC name is 3-[[(10S)-10-hydroxy-7-[(2R)-4-methyl-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[(10S)-10-hydroxy-7-[(2R)-4-methyl-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
PubChem CID139375454
Molecular FormulaC32H39N5O3
Molecular Weight541.70 g/mol
Exact Mass541.31
IUPAC Name3-[[(10S)-10-hydroxy-7-[(2R)-4-methyl-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
SMILESCN1CCN(C(=O)N2CC[C@@](O)(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1
InChIInChI=1S/C32H39N5O3/c1-34-18-19-37(28(21-34)26-12-6-3-7-13-26)30(39)35-17-16-32(40,31(22-35)14-8-9-15-31)23-36-24-33-27(20-29(36)38)25-10-4-2-5-11-25/h2-7,10-13,20,24,28,40H,8-9,14-19,21-23H2,1H3/t28-,32+/m0/s1
InChIKeyONQKCUDWLUMARG-GMCHKSTQSA-N
XLogP4.02
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(10S)-10-hydroxy-7-[(2R)-4-methyl-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-[(2R)-4-methyl-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (CID 139375454) is 3-[[(10S)-10-hydroxy-7-[(2R)-4-methyl-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-[(2R)-4-methyl-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-[(2R)-4-methyl-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is CN1CCN(C(=O)N2CC[C@@](O)(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1.
What is the InChIKey of 3-[[(10S)-10-hydroxy-7-[(2R)-4-methyl-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The InChIKey is ONQKCUDWLUMARG-GMCHKSTQSA-N. The full InChI is InChI=1S/C32H39N5O3/c1-34-18-19-37(28(21-34)26-12-6-3-7-13-26)30(39)35-17-16-32(40,31(22-35)14-8-9-15-31)23-36-24-33-27(20-29(36)38)25-10-4-2-5-11-25/h2-7,10-13,20,24,28,40H,8-9,14-19,21-23H2,1H3/t28-,32+/m0/s1.
What are the key properties of 3-[[(10S)-10-hydroxy-7-[(2R)-4-methyl-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
3-[[(10S)-10-hydroxy-7-[(2R)-4-methyl-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one has a molecular weight of 541.70 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(10S)-10-hydroxy-7-[(2R)-4-methyl-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 139375454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).