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

C29H35N5O3S — CID 146670925

IUPAC3-[[(10S)-10-hydroxy-7-(2-thiophen-2-ylpiperazine-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)N1CCNCC1c1cccs1
InChIInChI=1S/C29H35N5O3S/c35-26-17-23(22-7-2-1-3-8-22)31-21-33(26)20-29(37)12-14-32(19-28(29)10-4-5-11-28)27(36)34-15-13-30-18-24(34)25-9-6-16-38-25/h1-3,6-9,16-17,21,24,30,37H,4-5,10-15,18-20H2/t24?,29-/m1/s1
InChIKeyMHOFHJBQLGLCCW-HOINCLMKSA-N
MW533.70 g/mol
LogP3.74
Rot. Bonds4

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

3-[[(10S)-10-hydroxy-7-(2-thiophen-2-ylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (PubChem CID 146670925) has the molecular formula C29H35N5O3S and a molecular weight of 533.70 g/mol. Its IUPAC name is 3-[[(10S)-10-hydroxy-7-(2-thiophen-2-ylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[(10S)-10-hydroxy-7-(2-thiophen-2-ylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
PubChem CID146670925
Molecular FormulaC29H35N5O3S
Molecular Weight533.70 g/mol
Exact Mass533.25
IUPAC Name3-[[(10S)-10-hydroxy-7-(2-thiophen-2-ylpiperazine-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)N1CCNCC1c1cccs1
InChIInChI=1S/C29H35N5O3S/c35-26-17-23(22-7-2-1-3-8-22)31-21-33(26)20-29(37)12-14-32(19-28(29)10-4-5-11-28)27(36)34-15-13-30-18-24(34)25-9-6-16-38-25/h1-3,6-9,16-17,21,24,30,37H,4-5,10-15,18-20H2/t24?,29-/m1/s1
InChIKeyMHOFHJBQLGLCCW-HOINCLMKSA-N
XLogP3.74
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.70
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

3-[[10-hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 139370033
3-[[10-hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-thiophen-2-ylpyrimidin-4-one
CID 146627488
3-[[(10S)-7-[2-(3,4-difluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 146627507
6-(1,3-dihydro-2-benzofuran-5-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
CID 146670914
6-(2,3-dihydro-1-benzofuran-6-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
CID 146627530
3-[[7-(5-azaspiro[2.5]octane-5-carbonyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 146627496
6-(4-fluorocyclohexyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
CID 162711665
10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylic acid
CID 139369941
3-[[7-[(2S,4S)-4-amino-2-phenylpiperidine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 146627595
3-(3-fluorophenyl)-4-[10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid
CID 139370474
3-[[(10S)-7-[(3R)-3-(2,5-difluorophenyl)thiomorpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 146627501
6-cyclopropyl-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
CID 146670921

Frequently Asked Questions

What is the IUPAC name of 3-[[(10S)-10-hydroxy-7-(2-thiophen-2-ylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The IUPAC name of 3-[[(10S)-10-hydroxy-7-(2-thiophen-2-ylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (CID 146670925) is 3-[[(10S)-10-hydroxy-7-(2-thiophen-2-ylpiperazine-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-(2-thiophen-2-ylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The canonical SMILES for 3-[[(10S)-10-hydroxy-7-(2-thiophen-2-ylpiperazine-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)N1CCNCC1c1cccs1.
What is the InChIKey of 3-[[(10S)-10-hydroxy-7-(2-thiophen-2-ylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The InChIKey is MHOFHJBQLGLCCW-HOINCLMKSA-N. The full InChI is InChI=1S/C29H35N5O3S/c35-26-17-23(22-7-2-1-3-8-22)31-21-33(26)20-29(37)12-14-32(19-28(29)10-4-5-11-28)27(36)34-15-13-30-18-24(34)25-9-6-16-38-25/h1-3,6-9,16-17,21,24,30,37H,4-5,10-15,18-20H2/t24?,29-/m1/s1.
What are the key properties of 3-[[(10S)-10-hydroxy-7-(2-thiophen-2-ylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
3-[[(10S)-10-hydroxy-7-(2-thiophen-2-ylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one has a molecular weight of 533.70 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(10S)-10-hydroxy-7-(2-thiophen-2-ylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 146670925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).