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]-7-(1-methylpyrrol-3-yl)thieno[3,4-d]pyrimidin-4-one

C40H41N7O4S2 — CID 138540176

IUPAC3-[[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]-7-(1-methylpyrrol-3-yl)thieno[3,4-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(-c7ccn(C)c7)scc6c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C40H41N7O4S2/c1-25-9-10-28(19-41-25)36-43-26(2)34(53-36)39(50)46-16-12-30(31(21-46)27-7-5-4-6-8-27)37(48)45-17-13-40(51,14-18-45)23-47-24-42-33-32(38(47)49)22-52-35(33)29-11-15-44(3)20-29/h4-11,15,19-20,22,24,30-31,51H,12-14,16-18,21,23H2,1-3H3/t30-,31+/m1/s1
InChIKeyQBGLIGAHMNNIMR-JSOSNVBQSA-N
MW747.95 g/mol
LogP5.90
Rot. Bonds7

About 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]-7-(1-methylpyrrol-3-yl)thieno[3,4-d]pyrimidin-4-one

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]-7-(1-methylpyrrol-3-yl)thieno[3,4-d]pyrimidin-4-one (PubChem CID 138540176) has the molecular formula C40H41N7O4S2 and a molecular weight of 747.95 g/mol. Its IUPAC name is 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]-7-(1-methylpyrrol-3-yl)thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[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]-7-(1-methylpyrrol-3-yl)thieno[3,4-d]pyrimidin-4-one
PubChem CID138540176
Molecular FormulaC40H41N7O4S2
Molecular Weight747.95 g/mol
Exact Mass747.27
IUPAC Name3-[[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]-7-(1-methylpyrrol-3-yl)thieno[3,4-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(-c7ccn(C)c7)scc6c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C40H41N7O4S2/c1-25-9-10-28(19-41-25)36-43-26(2)34(53-36)39(50)46-16-12-30(31(21-46)27-7-5-4-6-8-27)37(48)45-17-13-40(51,14-18-45)23-47-24-42-33-32(38(47)49)22-52-35(33)29-11-15-44(3)20-29/h4-11,15,19-20,22,24,30-31,51H,12-14,16-18,21,23H2,1-3H3/t30-,31+/m1/s1
InChIKeyQBGLIGAHMNNIMR-JSOSNVBQSA-N
XLogP5.90
TPSA126.45 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.95
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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]-7-(1-methylpyrrol-3-yl)thieno[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-7-(1-methylpyrrol-3-yl)thieno[3,4-d]pyrimidin-4-one?
The IUPAC name of 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]-7-(1-methylpyrrol-3-yl)thieno[3,4-d]pyrimidin-4-one (CID 138540176) is 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]-7-(1-methylpyrrol-3-yl)thieno[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 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]-7-(1-methylpyrrol-3-yl)thieno[3,4-d]pyrimidin-4-one?
The canonical SMILES for 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]-7-(1-methylpyrrol-3-yl)thieno[3,4-d]pyrimidin-4-one is Cc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(-c7ccn(C)c7)scc6c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1.
What is the InChIKey of 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]-7-(1-methylpyrrol-3-yl)thieno[3,4-d]pyrimidin-4-one?
The InChIKey is QBGLIGAHMNNIMR-JSOSNVBQSA-N. The full InChI is InChI=1S/C40H41N7O4S2/c1-25-9-10-28(19-41-25)36-43-26(2)34(53-36)39(50)46-16-12-30(31(21-46)27-7-5-4-6-8-27)37(48)45-17-13-40(51,14-18-45)23-47-24-42-33-32(38(47)49)22-52-35(33)29-11-15-44(3)20-29/h4-11,15,19-20,22,24,30-31,51H,12-14,16-18,21,23H2,1-3H3/t30-,31+/m1/s1.
What are the key properties of 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]-7-(1-methylpyrrol-3-yl)thieno[3,4-d]pyrimidin-4-one?
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]-7-(1-methylpyrrol-3-yl)thieno[3,4-d]pyrimidin-4-one has a molecular weight of 747.95 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-7-(1-methylpyrrol-3-yl)thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 138540176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).