3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-phenylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one

C36H37N5O4S — CID 138540094

IUPAC3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-phenylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(C(=O)c5ccc(-c6ccccc6)s5)C[C@H]4c4ccccc4)CC3)cnc21
InChIInChI=1S/C36H37N5O4S/c1-38-18-14-28-32(38)37-24-41(34(28)43)23-36(45)16-20-39(21-17-36)33(42)27-15-19-40(22-29(27)25-8-4-2-5-9-25)35(44)31-13-12-30(46-31)26-10-6-3-7-11-26/h2-14,18,24,27,29,45H,15-17,19-23H2,1H3/t27-,29+/m1/s1
InChIKeyYAHOFEYXPPVMBT-PXJZQJOASA-N
MW635.79 g/mol
LogP4.76
Rot. Bonds6

About 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-phenylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one

3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-phenylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138540094) has the molecular formula C36H37N5O4S and a molecular weight of 635.79 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-phenylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-phenylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID138540094
Molecular FormulaC36H37N5O4S
Molecular Weight635.79 g/mol
Exact Mass635.26
IUPAC Name3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-phenylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(C(=O)c5ccc(-c6ccccc6)s5)C[C@H]4c4ccccc4)CC3)cnc21
InChIInChI=1S/C36H37N5O4S/c1-38-18-14-28-32(38)37-24-41(34(28)43)23-36(45)16-20-39(21-17-36)33(42)27-15-19-40(22-29(27)25-8-4-2-5-9-25)35(44)31-13-12-30(46-31)26-10-6-3-7-11-26/h2-14,18,24,27,29,45H,15-17,19-23H2,1H3/t27-,29+/m1/s1
InChIKeyYAHOFEYXPPVMBT-PXJZQJOASA-N
XLogP4.76
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.79
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-phenylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-hydroxy-1-[(3R,4R)-1-[5-(5-methylpyrazin-2-yl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540601
3-[[1-[(3R,4R)-1-[5-(5-chloro-2-fluoro-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539797
3-[[1-[(3R,4R)-1-benzoyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539992
3-[[1-[(3R,4R)-1-(3-chloro-4-methyl-5-phenylthiophene-2-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539814
3-[[1-[(3R,4R)-1-(2-acetylbenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539676
3-[[1-[1-(2-acetylbenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539677
3-[[4-hydroxy-1-[(3R,4R)-1-(3-methyl-5-pyridin-4-ylthiophene-2-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540258
3-[[4-hydroxy-1-[(3R,4R)-1-(3-methylbenzoyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540578
3-[[1-[(3R,4R)-1-(3-fluorobenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539625
methyl 2-[(3R,4R)-4-[4-hydroxy-4-[(7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carbonyl]benzoate
CID 138539752
3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-5-pyrimidin-5-yl-1,3-thiazole-2-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540423
3-[[1-[(3R,4R)-1-(5-bromo-3-chloro-4-methylthiophene-2-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539628

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-phenylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-phenylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (CID 138540094) is 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-phenylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-phenylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-phenylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is Cn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(C(=O)c5ccc(-c6ccccc6)s5)C[C@H]4c4ccccc4)CC3)cnc21.
What is the InChIKey of 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-phenylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is YAHOFEYXPPVMBT-PXJZQJOASA-N. The full InChI is InChI=1S/C36H37N5O4S/c1-38-18-14-28-32(38)37-24-41(34(28)43)23-36(45)16-20-39(21-17-36)33(42)27-15-19-40(22-29(27)25-8-4-2-5-9-25)35(44)31-13-12-30(46-31)26-10-6-3-7-11-26/h2-14,18,24,27,29,45H,15-17,19-23H2,1H3/t27-,29+/m1/s1.
What are the key properties of 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-phenylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-phenylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 635.79 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-phenylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138540094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).