7-[7-chloro-1-(methylamino)-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

C34H37ClN4O3S — CID 175976167

IUPAC7-[7-chloro-1-(methylamino)-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
SMILESCNC1CCc2cc(-c3scc4c(=O)n(CC5(O)CCN(C(=O)CC(c6ccccc6)C6CC6)CC5)cnc34)cc(Cl)c21
InChIInChI=1S/C34H37ClN4O3S/c1-36-28-10-9-23-15-24(16-27(35)30(23)28)32-31-26(18-43-32)33(41)39(20-37-31)19-34(42)11-13-38(14-12-34)29(40)17-25(22-7-8-22)21-5-3-2-4-6-21/h2-6,15-16,18,20,22,25,28,36,42H,7-14,17,19H2,1H3
InChIKeyPMZPPLHHUGVZOB-UHFFFAOYSA-N
MW617.22 g/mol
LogP5.92
Rot. Bonds8

About 7-[7-chloro-1-(methylamino)-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-[7-chloro-1-(methylamino)-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 175976167) has the molecular formula C34H37ClN4O3S and a molecular weight of 617.22 g/mol. Its IUPAC name is 7-[7-chloro-1-(methylamino)-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-[7-chloro-1-(methylamino)-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 CID175976167
Molecular FormulaC34H37ClN4O3S
Molecular Weight617.22 g/mol
Exact Mass616.23
IUPAC Name7-[7-chloro-1-(methylamino)-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
SMILESCNC1CCc2cc(-c3scc4c(=O)n(CC5(O)CCN(C(=O)CC(c6ccccc6)C6CC6)CC5)cnc34)cc(Cl)c21
InChIInChI=1S/C34H37ClN4O3S/c1-36-28-10-9-23-15-24(16-27(35)30(23)28)32-31-26(18-43-32)33(41)39(20-37-31)19-34(42)11-13-38(14-12-34)29(40)17-25(22-7-8-22)21-5-3-2-4-6-21/h2-6,15-16,18,20,22,25,28,36,42H,7-14,17,19H2,1H3
InChIKeyPMZPPLHHUGVZOB-UHFFFAOYSA-N
XLogP5.92
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.22
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[7-chloro-1-(methylamino)-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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Frequently Asked Questions

What is the IUPAC name of 7-[7-chloro-1-(methylamino)-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-[7-chloro-1-(methylamino)-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 175976167) is 7-[7-chloro-1-(methylamino)-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-[7-chloro-1-(methylamino)-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-[7-chloro-1-(methylamino)-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 CNC1CCc2cc(-c3scc4c(=O)n(CC5(O)CCN(C(=O)CC(c6ccccc6)C6CC6)CC5)cnc34)cc(Cl)c21.
What is the InChIKey of 7-[7-chloro-1-(methylamino)-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 PMZPPLHHUGVZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN4O3S/c1-36-28-10-9-23-15-24(16-27(35)30(23)28)32-31-26(18-43-32)33(41)39(20-37-31)19-34(42)11-13-38(14-12-34)29(40)17-25(22-7-8-22)21-5-3-2-4-6-21/h2-6,15-16,18,20,22,25,28,36,42H,7-14,17,19H2,1H3.
What are the key properties of 7-[7-chloro-1-(methylamino)-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-[7-chloro-1-(methylamino)-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 617.22 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-chloro-1-(methylamino)-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 175976167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).