benzyl 4-hydroxy-4-[[8-methyl-9-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6-oxopurin-1-yl]methyl]piperidine-1-carboxylate

C32H38N6O6 — CID 139414953

IUPACbenzyl 4-hydroxy-4-[[8-methyl-9-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6-oxopurin-1-yl]methyl]piperidine-1-carboxylate
SMILESCc1nc2c(=O)n(CC3(O)CCN(C(=O)OCc4ccccc4)CC3)cnc2n1-c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H38N6O6/c1-22-35-26-27(38(22)25-12-10-23(11-13-25)18-33-29(40)44-31(2,3)4)34-21-37(28(26)39)20-32(42)14-16-36(17-15-32)30(41)43-19-24-8-6-5-7-9-24/h5-13,21,42H,14-20H2,1-4H3,(H,33,40)
InChIKeyORPPHCOMLSWMCA-UHFFFAOYSA-N
MW602.69 g/mol
LogP4.08
Rot. Bonds7

About benzyl 4-hydroxy-4-[[8-methyl-9-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6-oxopurin-1-yl]methyl]piperidine-1-carboxylate

benzyl 4-hydroxy-4-[[8-methyl-9-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6-oxopurin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 139414953) has the molecular formula C32H38N6O6 and a molecular weight of 602.69 g/mol. Its IUPAC name is benzyl 4-hydroxy-4-[[8-methyl-9-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6-oxopurin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-hydroxy-4-[[8-methyl-9-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6-oxopurin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID139414953
Molecular FormulaC32H38N6O6
Molecular Weight602.69 g/mol
Exact Mass602.29
IUPAC Namebenzyl 4-hydroxy-4-[[8-methyl-9-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6-oxopurin-1-yl]methyl]piperidine-1-carboxylate
SMILESCc1nc2c(=O)n(CC3(O)CCN(C(=O)OCc4ccccc4)CC3)cnc2n1-c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H38N6O6/c1-22-35-26-27(38(22)25-12-10-23(11-13-25)18-33-29(40)44-31(2,3)4)34-21-37(28(26)39)20-32(42)14-16-36(17-15-32)30(41)43-19-24-8-6-5-7-9-24/h5-13,21,42H,14-20H2,1-4H3,(H,33,40)
InChIKeyORPPHCOMLSWMCA-UHFFFAOYSA-N
XLogP4.08
TPSA140.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.69
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582
tert-butyl 4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 71278911
benzyl 4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 22229204
benzyl (3R)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 153444626
tert-butyl N-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 166556096
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
tert-butyl 4-[[5-amino-4-(benzenecarboximidoyl)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carboxylate
CID 145134252
methyl 3-chloro-4-[4-hydroxy-4-[[2-methyl-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]piperidin-1-yl]benzoate
CID 162651617
benzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate
CID 90280235
1-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-9-methyl-8-phenylpurin-6-one
CID 134451212
tert-butyl N-[[4-[6-[[1-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate
CID 166664485
benzyl 4-hydroxy-4-[[7-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl]methyl]piperidine-1-carboxylate
CID 155195706

Frequently Asked Questions

What is the IUPAC name of benzyl 4-hydroxy-4-[[8-methyl-9-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6-oxopurin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-hydroxy-4-[[8-methyl-9-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6-oxopurin-1-yl]methyl]piperidine-1-carboxylate (CID 139414953) is benzyl 4-hydroxy-4-[[8-methyl-9-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6-oxopurin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-hydroxy-4-[[8-methyl-9-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6-oxopurin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-hydroxy-4-[[8-methyl-9-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6-oxopurin-1-yl]methyl]piperidine-1-carboxylate is Cc1nc2c(=O)n(CC3(O)CCN(C(=O)OCc4ccccc4)CC3)cnc2n1-c1ccc(CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of benzyl 4-hydroxy-4-[[8-methyl-9-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6-oxopurin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is ORPPHCOMLSWMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O6/c1-22-35-26-27(38(22)25-12-10-23(11-13-25)18-33-29(40)44-31(2,3)4)34-21-37(28(26)39)20-32(42)14-16-36(17-15-32)30(41)43-19-24-8-6-5-7-9-24/h5-13,21,42H,14-20H2,1-4H3,(H,33,40).
What are the key properties of benzyl 4-hydroxy-4-[[8-methyl-9-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6-oxopurin-1-yl]methyl]piperidine-1-carboxylate?
benzyl 4-hydroxy-4-[[8-methyl-9-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6-oxopurin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 602.69 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-hydroxy-4-[[8-methyl-9-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6-oxopurin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 139414953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).