7-(furan-3-yl)-3-[[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]thieno[3,4-d]pyrimidin-4-one

C39H38N6O5S2 — CID 138608234

IUPAC7-(furan-3-yl)-3-[[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]thieno[3,4-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(-c7ccoc7)scc6c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C39H38N6O5S2/c1-24-8-9-27(18-40-24)35-42-25(2)33(52-35)38(48)44-14-10-29(30(19-44)26-6-4-3-5-7-26)36(46)43-15-12-39(49,13-16-43)22-45-23-41-32-31(37(45)47)21-51-34(32)28-11-17-50-20-28/h3-9,11,17-18,20-21,23,29-30,49H,10,12-16,19,22H2,1-2H3/t29-,30+/m1/s1
InChIKeyCXAQDQOCXGKSRH-IHLOFXLRSA-N
MW734.90 g/mol
LogP6.15
Rot. Bonds7

About 7-(furan-3-yl)-3-[[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]thieno[3,4-d]pyrimidin-4-one

7-(furan-3-yl)-3-[[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]thieno[3,4-d]pyrimidin-4-one (PubChem CID 138608234) has the molecular formula C39H38N6O5S2 and a molecular weight of 734.90 g/mol. Its IUPAC name is 7-(furan-3-yl)-3-[[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]thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(furan-3-yl)-3-[[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]thieno[3,4-d]pyrimidin-4-one
PubChem CID138608234
Molecular FormulaC39H38N6O5S2
Molecular Weight734.90 g/mol
Exact Mass734.23
IUPAC Name7-(furan-3-yl)-3-[[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]thieno[3,4-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(-c7ccoc7)scc6c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C39H38N6O5S2/c1-24-8-9-27(18-40-24)35-42-25(2)33(52-35)38(48)44-14-10-29(30(19-44)26-6-4-3-5-7-26)36(46)43-15-12-39(49,13-16-43)22-45-23-41-32-31(37(45)47)21-51-34(32)28-11-17-50-20-28/h3-9,11,17-18,20-21,23,29-30,49H,10,12-16,19,22H2,1-2H3/t29-,30+/m1/s1
InChIKeyCXAQDQOCXGKSRH-IHLOFXLRSA-N
XLogP6.15
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.90
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 7-(furan-3-yl)-3-[[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]thieno[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(furan-3-yl)-3-[[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]thieno[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(furan-3-yl)-3-[[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]thieno[3,4-d]pyrimidin-4-one (CID 138608234) is 7-(furan-3-yl)-3-[[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]thieno[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(furan-3-yl)-3-[[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]thieno[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(furan-3-yl)-3-[[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]thieno[3,4-d]pyrimidin-4-one is Cc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(-c7ccoc7)scc6c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1.
What is the InChIKey of 7-(furan-3-yl)-3-[[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]thieno[3,4-d]pyrimidin-4-one?
The InChIKey is CXAQDQOCXGKSRH-IHLOFXLRSA-N. The full InChI is InChI=1S/C39H38N6O5S2/c1-24-8-9-27(18-40-24)35-42-25(2)33(52-35)38(48)44-14-10-29(30(19-44)26-6-4-3-5-7-26)36(46)43-15-12-39(49,13-16-43)22-45-23-41-32-31(37(45)47)21-51-34(32)28-11-17-50-20-28/h3-9,11,17-18,20-21,23,29-30,49H,10,12-16,19,22H2,1-2H3/t29-,30+/m1/s1.
What are the key properties of 7-(furan-3-yl)-3-[[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]thieno[3,4-d]pyrimidin-4-one?
7-(furan-3-yl)-3-[[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]thieno[3,4-d]pyrimidin-4-one has a molecular weight of 734.90 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-3-yl)-3-[[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]thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 138608234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).