3-[7-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one

C33H36ClN5O3S — CID 156775139

IUPAC3-[7-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one
SMILESCNC1CCc2cc(-c3snc4c(=O)n(CC5(O)CCN(C(=O)CC(c6ccccc6)C6CC6)CC5)cnc34)cc(Cl)c21
InChIInChI=1S/C33H36ClN5O3S/c1-35-26-10-9-22-15-23(16-25(34)28(22)26)31-29-30(37-43-31)32(41)39(19-36-29)18-33(42)11-13-38(14-12-33)27(40)17-24(21-7-8-21)20-5-3-2-4-6-20/h2-6,15-16,19,21,24,26,35,42H,7-14,17-18H2,1H3
InChIKeyPNXOFFCICSNTJO-UHFFFAOYSA-N
MW618.20 g/mol
LogP5.32
Rot. Bonds8

About 3-[7-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one

3-[7-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one (PubChem CID 156775139) has the molecular formula C33H36ClN5O3S and a molecular weight of 618.20 g/mol. Its IUPAC name is 3-[7-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[7-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one
PubChem CID156775139
Molecular FormulaC33H36ClN5O3S
Molecular Weight618.20 g/mol
Exact Mass617.22
IUPAC Name3-[7-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one
SMILESCNC1CCc2cc(-c3snc4c(=O)n(CC5(O)CCN(C(=O)CC(c6ccccc6)C6CC6)CC5)cnc34)cc(Cl)c21
InChIInChI=1S/C33H36ClN5O3S/c1-35-26-10-9-22-15-23(16-25(34)28(22)26)31-29-30(37-43-31)32(41)39(19-36-29)18-33(42)11-13-38(14-12-33)27(40)17-24(21-7-8-21)20-5-3-2-4-6-20/h2-6,15-16,19,21,24,26,35,42H,7-14,17-18H2,1H3
InChIKeyPNXOFFCICSNTJO-UHFFFAOYSA-N
XLogP5.32
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.20
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[7-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 3-[7-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one (CID 156775139) is 3-[7-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 3-[7-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 3-[7-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one is CNC1CCc2cc(-c3snc4c(=O)n(CC5(O)CCN(C(=O)CC(c6ccccc6)C6CC6)CC5)cnc34)cc(Cl)c21.
What is the InChIKey of 3-[7-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one?
The InChIKey is PNXOFFCICSNTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN5O3S/c1-35-26-10-9-22-15-23(16-25(34)28(22)26)31-29-30(37-43-31)32(41)39(19-36-29)18-33(42)11-13-38(14-12-33)27(40)17-24(21-7-8-21)20-5-3-2-4-6-20/h2-6,15-16,19,21,24,26,35,42H,7-14,17-18H2,1H3.
What are the key properties of 3-[7-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one?
3-[7-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one has a molecular weight of 618.20 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 156775139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).