(4-piperidin-1-ylpiperidin-1-yl) N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(2S,3S)-2-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate

C38H54N6O3 — CID 67404266

IUPAC(4-piperidin-1-ylpiperidin-1-yl) N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(2S,3S)-2-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)[C@H](c1nc(-c2ccccc2)cn1Cc1ccccc1)N(C[C@@H]1CCN[C@@H]1CO)C(=O)ON1CCC(N2CCCCC2)CC1
InChIInChI=1S/C38H54N6O3/c1-38(2,3)35(36-40-33(30-15-9-5-10-16-30)27-42(36)25-29-13-7-4-8-14-29)44(26-31-17-20-39-34(31)28-45)37(46)47-43-23-18-32(19-24-43)41-21-11-6-12-22-41/h4-5,7-10,13-16,27,31-32,34-35,39,45H,6,11-12,17-26,28H2,1-3H3/t31-,34+,35-/m0/s1
InChIKeyRZDQFPZWAUUNKX-MYZAEBQFSA-N
MW642.89 g/mol
LogP5.96
Rot. Bonds10

About (4-piperidin-1-ylpiperidin-1-yl) N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(2S,3S)-2-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate

(4-piperidin-1-ylpiperidin-1-yl) N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(2S,3S)-2-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate (PubChem CID 67404266) has the molecular formula C38H54N6O3 and a molecular weight of 642.89 g/mol. Its IUPAC name is (4-piperidin-1-ylpiperidin-1-yl) N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(2S,3S)-2-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Name(4-piperidin-1-ylpiperidin-1-yl) N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(2S,3S)-2-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate
PubChem CID67404266
Molecular FormulaC38H54N6O3
Molecular Weight642.89 g/mol
Exact Mass642.43
IUPAC Name(4-piperidin-1-ylpiperidin-1-yl) N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(2S,3S)-2-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)[C@H](c1nc(-c2ccccc2)cn1Cc1ccccc1)N(C[C@@H]1CCN[C@@H]1CO)C(=O)ON1CCC(N2CCCCC2)CC1
InChIInChI=1S/C38H54N6O3/c1-38(2,3)35(36-40-33(30-15-9-5-10-16-30)27-42(36)25-29-13-7-4-8-14-29)44(26-31-17-20-39-34(31)28-45)37(46)47-43-23-18-32(19-24-43)41-21-11-6-12-22-41/h4-5,7-10,13-16,27,31-32,34-35,39,45H,6,11-12,17-26,28H2,1-3H3/t31-,34+,35-/m0/s1
InChIKeyRZDQFPZWAUUNKX-MYZAEBQFSA-N
XLogP5.96
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.89
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-piperidin-1-ylpiperidin-1-yl) N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(2S,3S)-2-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of (4-piperidin-1-ylpiperidin-1-yl) N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(2S,3S)-2-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate (CID 67404266) is (4-piperidin-1-ylpiperidin-1-yl) N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(2S,3S)-2-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for (4-piperidin-1-ylpiperidin-1-yl) N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(2S,3S)-2-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for (4-piperidin-1-ylpiperidin-1-yl) N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(2S,3S)-2-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate is CC(C)(C)[C@H](c1nc(-c2ccccc2)cn1Cc1ccccc1)N(C[C@@H]1CCN[C@@H]1CO)C(=O)ON1CCC(N2CCCCC2)CC1.
What is the InChIKey of (4-piperidin-1-ylpiperidin-1-yl) N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(2S,3S)-2-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is RZDQFPZWAUUNKX-MYZAEBQFSA-N. The full InChI is InChI=1S/C38H54N6O3/c1-38(2,3)35(36-40-33(30-15-9-5-10-16-30)27-42(36)25-29-13-7-4-8-14-29)44(26-31-17-20-39-34(31)28-45)37(46)47-43-23-18-32(19-24-43)41-21-11-6-12-22-41/h4-5,7-10,13-16,27,31-32,34-35,39,45H,6,11-12,17-26,28H2,1-3H3/t31-,34+,35-/m0/s1.
What are the key properties of (4-piperidin-1-ylpiperidin-1-yl) N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(2S,3S)-2-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate?
(4-piperidin-1-ylpiperidin-1-yl) N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(2S,3S)-2-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 642.89 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-piperidin-1-ylpiperidin-1-yl) N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(2S,3S)-2-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 67404266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).