1-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-9-phenylpurin-6-one

C40H40N8O4S — CID 138540137

IUPAC1-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-9-phenylpurin-6-one
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ncn6-c6ccccc6)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C40H40N8O4S/c1-26-13-14-29(21-41-26)36-44-27(2)34(53-36)39(51)46-18-15-31(32(22-46)28-9-5-3-6-10-28)37(49)45-19-16-40(52,17-20-45)23-47-24-43-35-33(38(47)50)42-25-48(35)30-11-7-4-8-12-30/h3-14,21,24-25,31-32,52H,15-20,22-23H2,1-2H3/t31-,32+/m1/s1
InChIKeyWFWLNOVVRXUXAU-ZWXJPIIXSA-N
MW728.88 g/mol
LogP5.02
Rot. Bonds7

About 1-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-9-phenylpurin-6-one

1-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-9-phenylpurin-6-one (PubChem CID 138540137) has the molecular formula C40H40N8O4S and a molecular weight of 728.88 g/mol. Its IUPAC name is 1-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-9-phenylpurin-6-one.

Molecular Properties

Compound Name1-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-9-phenylpurin-6-one
PubChem CID138540137
Molecular FormulaC40H40N8O4S
Molecular Weight728.88 g/mol
Exact Mass728.29
IUPAC Name1-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-9-phenylpurin-6-one
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ncn6-c6ccccc6)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C40H40N8O4S/c1-26-13-14-29(21-41-26)36-44-27(2)34(53-36)39(51)46-18-15-31(32(22-46)28-9-5-3-6-10-28)37(49)45-19-16-40(52,17-20-45)23-47-24-43-35-33(38(47)50)42-25-48(35)30-11-7-4-8-12-30/h3-14,21,24-25,31-32,52H,15-20,22-23H2,1-2H3/t31-,32+/m1/s1
InChIKeyWFWLNOVVRXUXAU-ZWXJPIIXSA-N
XLogP5.02
TPSA139.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.88
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-9-phenylpurin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-9-phenylpurin-6-one?
The IUPAC name of 1-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-9-phenylpurin-6-one (CID 138540137) is 1-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-9-phenylpurin-6-one.
What is the SMILES notation for 1-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-9-phenylpurin-6-one?
The canonical SMILES for 1-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-9-phenylpurin-6-one is Cc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ncn6-c6ccccc6)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1.
What is the InChIKey of 1-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-9-phenylpurin-6-one?
The InChIKey is WFWLNOVVRXUXAU-ZWXJPIIXSA-N. The full InChI is InChI=1S/C40H40N8O4S/c1-26-13-14-29(21-41-26)36-44-27(2)34(53-36)39(51)46-18-15-31(32(22-46)28-9-5-3-6-10-28)37(49)45-19-16-40(52,17-20-45)23-47-24-43-35-33(38(47)50)42-25-48(35)30-11-7-4-8-12-30/h3-14,21,24-25,31-32,52H,15-20,22-23H2,1-2H3/t31-,32+/m1/s1.
What are the key properties of 1-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-9-phenylpurin-6-one?
1-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-9-phenylpurin-6-one has a molecular weight of 728.88 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-9-phenylpurin-6-one is sourced from PubChem (CID 138540137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).