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-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

C41H41N7O4S — CID 138539778

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-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(-c7ccccc7)c[nH]c6c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C41H41N7O4S/c1-26-13-14-30(21-42-26)37-45-27(2)36(53-37)40(51)47-18-15-31(33(23-47)29-11-7-4-8-12-29)38(49)46-19-16-41(52,17-20-46)24-48-25-44-34-32(22-43-35(34)39(48)50)28-9-5-3-6-10-28/h3-14,21-22,25,31,33,43,52H,15-20,23-24H2,1-2H3/t31-,33+/m1/s1
InChIKeyXADBNXWXAVEAGB-VTIYRKAUSA-N
MW727.89 g/mol
LogP5.83
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-phenyl-5H-pyrrolo[3,2-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-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 138539778) has the molecular formula C41H41N7O4S and a molecular weight of 727.89 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-phenyl-5H-pyrrolo[3,2-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-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID138539778
Molecular FormulaC41H41N7O4S
Molecular Weight727.89 g/mol
Exact Mass727.29
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-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(-c7ccccc7)c[nH]c6c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C41H41N7O4S/c1-26-13-14-30(21-42-26)37-45-27(2)36(53-37)40(51)47-18-15-31(33(23-47)29-11-7-4-8-12-29)38(49)46-19-16-41(52,17-20-46)24-48-25-44-34-32(22-43-35(34)39(48)50)28-9-5-3-6-10-28/h3-14,21-22,25,31,33,43,52H,15-20,23-24H2,1-2H3/t31-,33+/m1/s1
InChIKeyXADBNXWXAVEAGB-VTIYRKAUSA-N
XLogP5.83
TPSA137.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.89
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-phenyl-5H-pyrrolo[3,2-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-phenyl-5H-pyrrolo[3,2-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-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 138539778) 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-phenyl-5H-pyrrolo[3,2-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-phenyl-5H-pyrrolo[3,2-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-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is Cc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(-c7ccccc7)c[nH]c6c5=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-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is XADBNXWXAVEAGB-VTIYRKAUSA-N. The full InChI is InChI=1S/C41H41N7O4S/c1-26-13-14-30(21-42-26)37-45-27(2)36(53-37)40(51)47-18-15-31(33(23-47)29-11-7-4-8-12-29)38(49)46-19-16-41(52,17-20-46)24-48-25-44-34-32(22-43-35(34)39(48)50)28-9-5-3-6-10-28/h3-14,21-22,25,31,33,43,52H,15-20,23-24H2,1-2H3/t31-,33+/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-phenyl-5H-pyrrolo[3,2-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-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 727.89 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 138539778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).