3-[[1-[(3R,4R)-1-(1-acetyl-3,4-dihydro-2H-quinoline-6-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one

C37H42N6O5 — CID 138540614

IUPAC3-[[1-[(3R,4R)-1-(1-acetyl-3,4-dihydro-2H-quinoline-6-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCC(=O)N1CCCc2cc(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6C)c5=O)CC4)[C@H](c4ccccc4)C3)ccc21
InChIInChI=1S/C37H42N6O5/c1-25(44)43-16-6-9-27-21-28(10-11-32(27)43)34(45)41-18-13-29(31(22-41)26-7-4-3-5-8-26)35(46)40-19-14-37(48,15-20-40)23-42-24-38-33-30(36(42)47)12-17-39(33)2/h3-5,7-8,10-12,17,21,24,29,31,48H,6,9,13-16,18-20,22-23H2,1-2H3/t29-,31+/m1/s1
InChIKeyNVWAYHUIJZTVTN-VEEOACQBSA-N
MW650.78 g/mol
LogP3.33
Rot. Bonds5

About 3-[[1-[(3R,4R)-1-(1-acetyl-3,4-dihydro-2H-quinoline-6-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one

3-[[1-[(3R,4R)-1-(1-acetyl-3,4-dihydro-2H-quinoline-6-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138540614) has the molecular formula C37H42N6O5 and a molecular weight of 650.78 g/mol. Its IUPAC name is 3-[[1-[(3R,4R)-1-(1-acetyl-3,4-dihydro-2H-quinoline-6-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-(1-acetyl-3,4-dihydro-2H-quinoline-6-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID138540614
Molecular FormulaC37H42N6O5
Molecular Weight650.78 g/mol
Exact Mass650.32
IUPAC Name3-[[1-[(3R,4R)-1-(1-acetyl-3,4-dihydro-2H-quinoline-6-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCC(=O)N1CCCc2cc(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6C)c5=O)CC4)[C@H](c4ccccc4)C3)ccc21
InChIInChI=1S/C37H42N6O5/c1-25(44)43-16-6-9-27-21-28(10-11-32(27)43)34(45)41-18-13-29(31(22-41)26-7-4-3-5-8-26)35(46)40-19-14-37(48,15-20-40)23-42-24-38-33-30(36(42)47)12-17-39(33)2/h3-5,7-8,10-12,17,21,24,29,31,48H,6,9,13-16,18-20,22-23H2,1-2H3/t29-,31+/m1/s1
InChIKeyNVWAYHUIJZTVTN-VEEOACQBSA-N
XLogP3.33
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.78
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[1-[(3R,4R)-1-(1-acetyl-3,4-dihydro-2H-quinoline-6-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

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)-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
tert-butyl 6-[(3R,4R)-4-[4-hydroxy-4-[(7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138540113
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
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)-3-phenyl-1-(5-phenylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540094
methyl 3-[(3R,4R)-4-[4-hydroxy-4-[(7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carbonyl]-5-(6-methyl-3-pyridinyl)benzoate
CID 138539624
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-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-(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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3R,4R)-1-(1-acetyl-3,4-dihydro-2H-quinoline-6-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-(1-acetyl-3,4-dihydro-2H-quinoline-6-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (CID 138540614) is 3-[[1-[(3R,4R)-1-(1-acetyl-3,4-dihydro-2H-quinoline-6-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-(1-acetyl-3,4-dihydro-2H-quinoline-6-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-(1-acetyl-3,4-dihydro-2H-quinoline-6-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is CC(=O)N1CCCc2cc(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6C)c5=O)CC4)[C@H](c4ccccc4)C3)ccc21.
What is the InChIKey of 3-[[1-[(3R,4R)-1-(1-acetyl-3,4-dihydro-2H-quinoline-6-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is NVWAYHUIJZTVTN-VEEOACQBSA-N. The full InChI is InChI=1S/C37H42N6O5/c1-25(44)43-16-6-9-27-21-28(10-11-32(27)43)34(45)41-18-13-29(31(22-41)26-7-4-3-5-8-26)35(46)40-19-14-37(48,15-20-40)23-42-24-38-33-30(36(42)47)12-17-39(33)2/h3-5,7-8,10-12,17,21,24,29,31,48H,6,9,13-16,18-20,22-23H2,1-2H3/t29-,31+/m1/s1.
What are the key properties of 3-[[1-[(3R,4R)-1-(1-acetyl-3,4-dihydro-2H-quinoline-6-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
3-[[1-[(3R,4R)-1-(1-acetyl-3,4-dihydro-2H-quinoline-6-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 650.78 g/mol, XLogP of 3.33, 5 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-(1-acetyl-3,4-dihydro-2H-quinoline-6-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138540614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).