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

C37H38ClN5O4S — CID 138539814

IUPAC3-[[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
SMILESCc1c(-c2ccccc2)sc(C(=O)N2CC[C@@H](C(=O)N3CCC(O)(Cn4cnc5c(ccn5C)c4=O)CC3)[C@H](c3ccccc3)C2)c1Cl
InChIInChI=1S/C37H38ClN5O4S/c1-24-30(38)32(48-31(24)26-11-7-4-8-12-26)36(46)42-18-14-27(29(21-42)25-9-5-3-6-10-25)34(44)41-19-15-37(47,16-20-41)22-43-23-39-33-28(35(43)45)13-17-40(33)2/h3-13,17,23,27,29,47H,14-16,18-22H2,1-2H3/t27-,29+/m1/s1
InChIKeyOTSKLDPULSFHJG-PXJZQJOASA-N
MW684.26 g/mol
LogP5.72
Rot. Bonds6

About 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

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 (PubChem CID 138539814) has the molecular formula C37H38ClN5O4S and a molecular weight of 684.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID138539814
Molecular FormulaC37H38ClN5O4S
Molecular Weight684.26 g/mol
Exact Mass683.23
IUPAC Name3-[[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
SMILESCc1c(-c2ccccc2)sc(C(=O)N2CC[C@@H](C(=O)N3CCC(O)(Cn4cnc5c(ccn5C)c4=O)CC3)[C@H](c3ccccc3)C2)c1Cl
InChIInChI=1S/C37H38ClN5O4S/c1-24-30(38)32(48-31(24)26-11-7-4-8-12-26)36(46)42-18-14-27(29(21-42)25-9-5-3-6-10-25)34(44)41-19-15-37(47,16-20-41)22-43-23-39-33-28(35(43)45)13-17-40(33)2/h3-13,17,23,27,29,47H,14-16,18-22H2,1-2H3/t27-,29+/m1/s1
InChIKeyOTSKLDPULSFHJG-PXJZQJOASA-N
XLogP5.72
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.26
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-[[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
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-[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
3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540161
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-[[4-hydroxy-1-[(3R,4R)-1-[3-(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540430
3-[[1-[(3R,4R)-1-[5-chloro-3-fluoro-4-(2-methyl-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539801
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-[4-methyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539916

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(-c2ccccc2)sc(C(=O)N2CC[C@@H](C(=O)N3CCC(O)(Cn4cnc5c(ccn5C)c4=O)CC3)[C@H](c3ccccc3)C2)c1Cl.
What is the InChIKey of 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?
The InChIKey is OTSKLDPULSFHJG-PXJZQJOASA-N. The full InChI is InChI=1S/C37H38ClN5O4S/c1-24-30(38)32(48-31(24)26-11-7-4-8-12-26)36(46)42-18-14-27(29(21-42)25-9-5-3-6-10-25)34(44)41-19-15-37(47,16-20-41)22-43-23-39-33-28(35(43)45)13-17-40(33)2/h3-13,17,23,27,29,47H,14-16,18-22H2,1-2H3/t27-,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 684.26 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138539814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).