[(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C37H49N7O6 — CID 59258177

IUPAC[(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCC(O)(CO)CC3)CC2)cc2[nH]cnc12
InChIInChI=1S/C37H49N7O6/c1-25-20-26(21-31-33(25)39-24-38-31)22-32(34(46)42-13-7-28(8-14-42)41-18-11-37(49,23-45)12-19-41)50-36(48)43-15-9-29(10-16-43)44-17-6-27-4-2-3-5-30(27)40-35(44)47/h2-5,20-21,24,28-29,32,45,49H,6-19,22-23H2,1H3,(H,38,39)(H,40,47)/t32-/m1/s1
InChIKeyXWHLTFZFYHIORL-JGCGQSQUSA-N
MW687.84 g/mol
LogP3.28
Rot. Bonds7

About [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 59258177) has the molecular formula C37H49N7O6 and a molecular weight of 687.84 g/mol. Its IUPAC name is [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
PubChem CID59258177
Molecular FormulaC37H49N7O6
Molecular Weight687.84 g/mol
Exact Mass687.37
IUPAC Name[(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCC(O)(CO)CC3)CC2)cc2[nH]cnc12
InChIInChI=1S/C37H49N7O6/c1-25-20-26(21-31-33(25)39-24-38-31)22-32(34(46)42-13-7-28(8-14-42)41-18-11-37(49,23-45)12-19-41)50-36(48)43-15-9-29(10-16-43)44-17-6-27-4-2-3-5-30(27)40-35(44)47/h2-5,20-21,24,28-29,32,45,49H,6-19,22-23H2,1H3,(H,38,39)(H,40,47)/t32-/m1/s1
InChIKeyXWHLTFZFYHIORL-JGCGQSQUSA-N
XLogP3.28
TPSA154.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.84
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[3-(7-methyl-3H-benzimidazol-5-yl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 68609549
[(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258317
[(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258039
[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-(4-ethyl-4-hydroxypiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 71048849
[(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 11849041
[(2R)-3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258076
[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane
CID 158768967
[3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 68609341
[3-(6-amino-5-methyl-3-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 67301398
[3-(2-methoxy-7-methyl-3H-benzimidazol-5-yl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 68674799
[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(4-hydroxy-4-methylpiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 11848868
[(2R)-1-[4-(4-amino-4-methylpiperidin-1-yl)piperidin-1-yl]-3-(8-methylimidazo[1,2-a]pyridin-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59257947

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 59258177) is [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCC(O)(CO)CC3)CC2)cc2[nH]cnc12.
What is the InChIKey of [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
The InChIKey is XWHLTFZFYHIORL-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H49N7O6/c1-25-20-26(21-31-33(25)39-24-38-31)22-32(34(46)42-13-7-28(8-14-42)41-18-11-37(49,23-45)12-19-41)50-36(48)43-15-9-29(10-16-43)44-17-6-27-4-2-3-5-30(27)40-35(44)47/h2-5,20-21,24,28-29,32,45,49H,6-19,22-23H2,1H3,(H,38,39)(H,40,47)/t32-/m1/s1.
What are the key properties of [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
[(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 687.84 g/mol, XLogP of 3.28, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59258177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).