7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one

C33H34ClN3O3S — CID 175143697

IUPAC7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one
SMILESO=C(CC(c1ccccc1)C1CC1)N1CCC(O)(Cn2cnc3c(-c4ccc5c(c4Cl)CCC5)scc3c2=O)CC1
InChIInChI=1S/C33H34ClN3O3S/c34-29-24-8-4-7-22(24)11-12-25(29)31-30-27(18-41-31)32(39)37(20-35-30)19-33(40)13-15-36(16-14-33)28(38)17-26(23-9-10-23)21-5-2-1-3-6-21/h1-3,5-6,11-12,18,20,23,26,40H,4,7-10,13-17,19H2
InChIKeyRFZJNCRPPPCRSJ-UHFFFAOYSA-N
MW588.17 g/mol
LogP6.20
Rot. Bonds7

About 7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one

7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one (PubChem CID 175143697) has the molecular formula C33H34ClN3O3S and a molecular weight of 588.17 g/mol. Its IUPAC name is 7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one
PubChem CID175143697
Molecular FormulaC33H34ClN3O3S
Molecular Weight588.17 g/mol
Exact Mass587.20
IUPAC Name7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one
SMILESO=C(CC(c1ccccc1)C1CC1)N1CCC(O)(Cn2cnc3c(-c4ccc5c(c4Cl)CCC5)scc3c2=O)CC1
InChIInChI=1S/C33H34ClN3O3S/c34-29-24-8-4-7-22(24)11-12-25(29)31-30-27(18-41-31)32(39)37(20-35-30)19-33(40)13-15-36(16-14-33)28(38)17-26(23-9-10-23)21-5-2-1-3-6-21/h1-3,5-6,11-12,18,20,23,26,40H,4,7-10,13-17,19H2
InChIKeyRFZJNCRPPPCRSJ-UHFFFAOYSA-N
XLogP6.20
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.17
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

7-(3-chlorophenyl)-3-(2,5-dimethylbenzyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 30849829
7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one
CID 175141901
7-[4-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-3-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one
CID 175976186
3-[[1-(4,4-Difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(1-oxo-2,3-dihydroinden-5-yl)thieno[3,4-d]pyrimidin-4-one
CID 175976187
3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]thieno[3,4-d]pyrimidin-4-one
CID 175976197
3-[[1-[(1R,2R)-4,4-dimethyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one
CID 154698595
3-[[1-[(1S,2S)-4,4-dimethyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one
CID 155434361
3-[[1-(4,4-Dimethyl-2-phenylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one
CID 155434362
3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,3-dihydro-1H-inden-5-yl)thieno[3,4-d]pyrimidin-4-one
CID 175138192
7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one
CID 175138198
7-(6-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one
CID 175143297
7-(2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one
CID 175143298

Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one (CID 175143697) is 7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one is O=C(CC(c1ccccc1)C1CC1)N1CCC(O)(Cn2cnc3c(-c4ccc5c(c4Cl)CCC5)scc3c2=O)CC1.
What is the InChIKey of 7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one?
The InChIKey is RFZJNCRPPPCRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN3O3S/c34-29-24-8-4-7-22(24)11-12-25(29)31-30-27(18-41-31)32(39)37(20-35-30)19-33(40)13-15-36(16-14-33)28(38)17-26(23-9-10-23)21-5-2-1-3-6-21/h1-3,5-6,11-12,18,20,23,26,40H,4,7-10,13-17,19H2.
What are the key properties of 7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one?
7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one has a molecular weight of 588.17 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 175143697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).