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

C40H48N6O6 — CID 138540113

IUPACtert-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
SMILESCn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(C(=O)c5ccc6c(c5)CCN(C(=O)OC(C)(C)C)C6)C[C@H]4c4ccccc4)CC3)cnc21
InChIInChI=1S/C40H48N6O6/c1-39(2,3)52-38(50)45-18-12-28-22-29(10-11-30(28)23-45)35(47)44-19-14-31(33(24-44)27-8-6-5-7-9-27)36(48)43-20-15-40(51,16-21-43)25-46-26-41-34-32(37(46)49)13-17-42(34)4/h5-11,13,17,22,26,31,33,51H,12,14-16,18-21,23-25H2,1-4H3/t31-,33+/m1/s1
InChIKeyVOAJSZCNYJTQLF-VTIYRKAUSA-N
MW708.86 g/mol
LogP4.33
Rot. Bonds5

About 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

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 (PubChem CID 138540113) has the molecular formula C40H48N6O6 and a molecular weight of 708.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID138540113
Molecular FormulaC40H48N6O6
Molecular Weight708.86 g/mol
Exact Mass708.36
IUPAC Nametert-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
SMILESCn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(C(=O)c5ccc6c(c5)CCN(C(=O)OC(C)(C)C)C6)C[C@H]4c4ccccc4)CC3)cnc21
InChIInChI=1S/C40H48N6O6/c1-39(2,3)52-38(50)45-18-12-28-22-29(10-11-30(28)23-45)35(47)44-19-14-31(33(24-44)27-8-6-5-7-9-27)36(48)43-20-15-40(51,16-21-43)25-46-26-41-34-32(37(46)49)13-17-42(34)4/h5-11,13,17,22,26,31,33,51H,12,14-16,18-21,23-25H2,1-4H3/t31-,33+/m1/s1
InChIKeyVOAJSZCNYJTQLF-VTIYRKAUSA-N
XLogP4.33
TPSA130.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.86
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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-[[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
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-(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
tert-butyl 4-[4-hydroxy-4-[[7-(4-methoxyphenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate
CID 155889047
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-[[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-[[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-[[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-(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(C(=O)c5ccc6c(c5)CCN(C(=O)OC(C)(C)C)C6)C[C@H]4c4ccccc4)CC3)cnc21.
What is the InChIKey of 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?
The InChIKey is VOAJSZCNYJTQLF-VTIYRKAUSA-N. The full InChI is InChI=1S/C40H48N6O6/c1-39(2,3)52-38(50)45-18-12-28-22-29(10-11-30(28)23-45)35(47)44-19-14-31(33(24-44)27-8-6-5-7-9-27)36(48)43-20-15-40(51,16-21-43)25-46-26-41-34-32(37(46)49)13-17-42(34)4/h5-11,13,17,22,26,31,33,51H,12,14-16,18-21,23-25H2,1-4H3/t31-,33+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 708.86 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138540113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).