1,3-dimethyl-7-[2-oxo-2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]purine-2,6-dione

C31H38N6O3S — CID 3715936

IUPAC1,3-dimethyl-7-[2-oxo-2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCC(c3nc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)cs3)CC2)n(C)c1=O
InChIInChI=1S/C31H38N6O3S/c1-30(2)11-12-31(3,4)22-15-20(7-8-21(22)30)23-17-41-27(33-23)19-9-13-36(14-10-19)24(38)16-37-18-32-26-25(37)28(39)35(6)29(40)34(26)5/h7-8,15,17-19H,9-14,16H2,1-6H3
InChIKeyNPJOQAKCNQANJX-UHFFFAOYSA-N
MW574.75 g/mol
LogP4.31
Rot. Bonds4

About 1,3-dimethyl-7-[2-oxo-2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]purine-2,6-dione

1,3-dimethyl-7-[2-oxo-2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]purine-2,6-dione (PubChem CID 3715936) has the molecular formula C31H38N6O3S and a molecular weight of 574.75 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-oxo-2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-oxo-2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]purine-2,6-dione
PubChem CID3715936
Molecular FormulaC31H38N6O3S
Molecular Weight574.75 g/mol
Exact Mass574.27
IUPAC Name1,3-dimethyl-7-[2-oxo-2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCC(c3nc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)cs3)CC2)n(C)c1=O
InChIInChI=1S/C31H38N6O3S/c1-30(2)11-12-31(3,4)22-15-20(7-8-21(22)30)23-17-41-27(33-23)19-9-13-36(14-10-19)24(38)16-37-18-32-26-25(37)28(39)35(6)29(40)34(26)5/h7-8,15,17-19H,9-14,16H2,1-6H3
InChIKeyNPJOQAKCNQANJX-UHFFFAOYSA-N
XLogP4.31
TPSA95.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.75
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1,3-dimethyl-7-[2-oxo-2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]purine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-oxo-2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-oxo-2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]purine-2,6-dione (CID 3715936) is 1,3-dimethyl-7-[2-oxo-2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-oxo-2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-oxo-2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2CC(=O)N2CCC(c3nc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)cs3)CC2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[2-oxo-2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]purine-2,6-dione?
The InChIKey is NPJOQAKCNQANJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O3S/c1-30(2)11-12-31(3,4)22-15-20(7-8-21(22)30)23-17-41-27(33-23)19-9-13-36(14-10-19)24(38)16-37-18-32-26-25(37)28(39)35(6)29(40)34(26)5/h7-8,15,17-19H,9-14,16H2,1-6H3.
What are the key properties of 1,3-dimethyl-7-[2-oxo-2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-oxo-2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]purine-2,6-dione has a molecular weight of 574.75 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-oxo-2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]purine-2,6-dione is sourced from PubChem (CID 3715936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).