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]-5-methyl-7-phenylpyrrolo[3,2-d]pyrimidin-4-one

C42H43N7O4S — CID 138539674

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]-5-methyl-7-phenylpyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(-c7ccccc7)cn(C)c6c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C42H43N7O4S/c1-27-14-15-31(22-43-27)38-45-28(2)37(54-38)41(52)48-19-16-32(33(24-48)29-10-6-4-7-11-29)39(50)47-20-17-42(53,18-21-47)25-49-26-44-35-34(30-12-8-5-9-13-30)23-46(3)36(35)40(49)51/h4-15,22-23,26,32-33,53H,16-21,24-25H2,1-3H3/t32-,33+/m1/s1
InChIKeyPSZNFPMDSGIOCD-SAIUNTKASA-N
MW741.92 g/mol
LogP5.84
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]-5-methyl-7-phenylpyrrolo[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]-5-methyl-7-phenylpyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 138539674) has the molecular formula C42H43N7O4S and a molecular weight of 741.92 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]-5-methyl-7-phenylpyrrolo[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]-5-methyl-7-phenylpyrrolo[3,2-d]pyrimidin-4-one
PubChem CID138539674
Molecular FormulaC42H43N7O4S
Molecular Weight741.92 g/mol
Exact Mass741.31
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]-5-methyl-7-phenylpyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(-c7ccccc7)cn(C)c6c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C42H43N7O4S/c1-27-14-15-31(22-43-27)38-45-28(2)37(54-38)41(52)48-19-16-32(33(24-48)29-10-6-4-7-11-29)39(50)47-20-17-42(53,18-21-47)25-49-26-44-35-34(30-12-8-5-9-13-30)23-46(3)36(35)40(49)51/h4-15,22-23,26,32-33,53H,16-21,24-25H2,1-3H3/t32-,33+/m1/s1
InChIKeyPSZNFPMDSGIOCD-SAIUNTKASA-N
XLogP5.84
TPSA126.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.92
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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]-5-methyl-7-phenylpyrrolo[3,2-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

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
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]-9-methylpyrimido[4,5-b]indol-4-one
CID 138608313
7-bromo-3-[[4-hydroxy-1-[1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one
CID 155707753
7-cyclopentyl-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]pyrrolo[2,3-d]pyrimidin-4-one
CID 138608488
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)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 138540665
7-buta-2,3-dienyl-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]pyrrolo[2,3-d]pyrimidin-4-one
CID 138608302
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-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138540650
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-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540304
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-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540314
7-(3,4-dichlorophenyl)-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]pyrrolo[2,3-d]pyrimidin-4-one
CID 138608170
3-[[4-hydroxy-1-[(3R,4R)-1-[2-(6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540004
3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540610

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]-5-methyl-7-phenylpyrrolo[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]-5-methyl-7-phenylpyrrolo[3,2-d]pyrimidin-4-one (CID 138539674) 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]-5-methyl-7-phenylpyrrolo[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]-5-methyl-7-phenylpyrrolo[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]-5-methyl-7-phenylpyrrolo[3,2-d]pyrimidin-4-one is Cc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(-c7ccccc7)cn(C)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]-5-methyl-7-phenylpyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is PSZNFPMDSGIOCD-SAIUNTKASA-N. The full InChI is InChI=1S/C42H43N7O4S/c1-27-14-15-31(22-43-27)38-45-28(2)37(54-38)41(52)48-19-16-32(33(24-48)29-10-6-4-7-11-29)39(50)47-20-17-42(53,18-21-47)25-49-26-44-35-34(30-12-8-5-9-13-30)23-46(3)36(35)40(49)51/h4-15,22-23,26,32-33,53H,16-21,24-25H2,1-3H3/t32-,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]-5-methyl-7-phenylpyrrolo[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]-5-methyl-7-phenylpyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 741.92 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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]-5-methyl-7-phenylpyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 138539674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).