3-[4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one

C28H28ClN3O2S — CID 24969323

IUPAC3-[4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc(OC[C@@H]2CCCN3CCCC[C@H]23)cc1
InChIInChI=1S/C28H28ClN3O2S/c29-21-8-6-19(7-9-21)26-16-24-27(35-26)28(33)32(18-30-24)22-10-12-23(13-11-22)34-17-20-4-3-15-31-14-2-1-5-25(20)31/h6-13,16,18,20,25H,1-5,14-15,17H2/t20-,25+/m0/s1
InChIKeyDZWQMAZTYWHXDU-NBGIEHNGSA-N
MW506.07 g/mol
LogP6.41
Rot. Bonds5

About 3-[4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one

3-[4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 24969323) has the molecular formula C28H28ClN3O2S and a molecular weight of 506.07 g/mol. Its IUPAC name is 3-[4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID24969323
Molecular FormulaC28H28ClN3O2S
Molecular Weight506.07 g/mol
Exact Mass505.16
IUPAC Name3-[4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc(OC[C@@H]2CCCN3CCCC[C@H]23)cc1
InChIInChI=1S/C28H28ClN3O2S/c29-21-8-6-19(7-9-21)26-16-24-27(35-26)28(33)32(18-30-24)22-10-12-23(13-11-22)34-17-20-4-3-15-31-14-2-1-5-25(20)31/h6-13,16,18,20,25H,1-5,14-15,17H2/t20-,25+/m0/s1
InChIKeyDZWQMAZTYWHXDU-NBGIEHNGSA-N
XLogP6.41
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.07
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

6-(4-chlorophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one
CID 58696522
6-(4-chlorophenyl)-3-[3-cyclopropyl-4-(2-hydroxy-2-methylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 16718702
6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980830
6-(4-chlorophenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 16719281
6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]naphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one
CID 58696521
6-(4-chlorophenyl)-3-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 69372914
6-(4-chlorophenyl)-3-[4-(3-hydroxypyrrolidin-1-yl)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 72954268
6-(4-chlorophenyl)-3-[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-one
CID 16718646
6-(4-chlorophenyl)-3-[4-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980790
(2S,4R)-2-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 69374499
6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one
CID 44533022
(Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzofuran-5-yl]thieno[3,2-d]pyrimidin-4-one
CID 11994783

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one (CID 24969323) is 3-[4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one is O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc(OC[C@@H]2CCCN3CCCC[C@H]23)cc1.
What is the InChIKey of 3-[4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is DZWQMAZTYWHXDU-NBGIEHNGSA-N. The full InChI is InChI=1S/C28H28ClN3O2S/c29-21-8-6-19(7-9-21)26-16-24-27(35-26)28(33)32(18-30-24)22-10-12-23(13-11-22)34-17-20-4-3-15-31-14-2-1-5-25(20)31/h6-13,16,18,20,25H,1-5,14-15,17H2/t20-,25+/m0/s1.
What are the key properties of 3-[4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one?
3-[4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 506.07 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 24969323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).