[(3R)-3-[[3-amino-2-(dibenzylamino)-4-pyridinyl]amino]piperidin-1-yl] 2,2-dimethylpropanoate

C29H37N5O2 — CID 174798510

IUPAC[(3R)-3-[[3-amino-2-(dibenzylamino)-4-pyridinyl]amino]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC[C@@H](Nc2ccnc(N(Cc3ccccc3)Cc3ccccc3)c2N)C1
InChIInChI=1S/C29H37N5O2/c1-29(2,3)28(35)36-34-18-10-15-24(21-34)32-25-16-17-31-27(26(25)30)33(19-22-11-6-4-7-12-22)20-23-13-8-5-9-14-23/h4-9,11-14,16-17,24H,10,15,18-21,30H2,1-3H3,(H,31,32)/t24-/m1/s1
InChIKeyZLKVWMUVUADHBG-XMMPIXPASA-N
MW487.65 g/mol
LogP5.25
Rot. Bonds8

About [(3R)-3-[[3-amino-2-(dibenzylamino)-4-pyridinyl]amino]piperidin-1-yl] 2,2-dimethylpropanoate

[(3R)-3-[[3-amino-2-(dibenzylamino)-4-pyridinyl]amino]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174798510) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is [(3R)-3-[[3-amino-2-(dibenzylamino)-4-pyridinyl]amino]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R)-3-[[3-amino-2-(dibenzylamino)-4-pyridinyl]amino]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174798510
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC Name[(3R)-3-[[3-amino-2-(dibenzylamino)-4-pyridinyl]amino]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC[C@@H](Nc2ccnc(N(Cc3ccccc3)Cc3ccccc3)c2N)C1
InChIInChI=1S/C29H37N5O2/c1-29(2,3)28(35)36-34-18-10-15-24(21-34)32-25-16-17-31-27(26(25)30)33(19-22-11-6-4-7-12-22)20-23-13-8-5-9-14-23/h4-9,11-14,16-17,24H,10,15,18-21,30H2,1-3H3,(H,31,32)/t24-/m1/s1
InChIKeyZLKVWMUVUADHBG-XMMPIXPASA-N
XLogP5.25
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.65
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3R)-3-[[3-amino-2-(dibenzylamino)-4-pyridinyl]amino]piperidin-1-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(3R)-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174824904
[3-[benzyl(ethyl)amino]pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174881651
[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174815191
[3-(2-ethoxyphenoxy)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174815267
tert-butyl 3-[4-(dibenzylamino)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 145271438
tert-butyl 3-[4-(dibenzylamino)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
CID 145271390
[3-[benzyl(methyl)amino]-3-carbamoylazetidin-1-yl] 2,2-dimethylpropanoate
CID 174498629
tert-butyl N-benzyl-N-[3-cyclopropyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]imidazo[1,2-b]pyridazin-8-yl]carbamate
CID 162765217
[2-[4-(benzylamino)piperidine-1-carbonyl]pyrrol-1-yl] 2,2-dimethylpropanoate
CID 174684124
[3-(4-aminophenyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174680963
tert-butyl 3-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329515
N-benzyl-2-[3-(methylamino)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 119919979

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[3-amino-2-(dibenzylamino)-4-pyridinyl]amino]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R)-3-[[3-amino-2-(dibenzylamino)-4-pyridinyl]amino]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174798510) is [(3R)-3-[[3-amino-2-(dibenzylamino)-4-pyridinyl]amino]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R)-3-[[3-amino-2-(dibenzylamino)-4-pyridinyl]amino]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R)-3-[[3-amino-2-(dibenzylamino)-4-pyridinyl]amino]piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC[C@@H](Nc2ccnc(N(Cc3ccccc3)Cc3ccccc3)c2N)C1.
What is the InChIKey of [(3R)-3-[[3-amino-2-(dibenzylamino)-4-pyridinyl]amino]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is ZLKVWMUVUADHBG-XMMPIXPASA-N. The full InChI is InChI=1S/C29H37N5O2/c1-29(2,3)28(35)36-34-18-10-15-24(21-34)32-25-16-17-31-27(26(25)30)33(19-22-11-6-4-7-12-22)20-23-13-8-5-9-14-23/h4-9,11-14,16-17,24H,10,15,18-21,30H2,1-3H3,(H,31,32)/t24-/m1/s1.
What are the key properties of [(3R)-3-[[3-amino-2-(dibenzylamino)-4-pyridinyl]amino]piperidin-1-yl] 2,2-dimethylpropanoate?
[(3R)-3-[[3-amino-2-(dibenzylamino)-4-pyridinyl]amino]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 487.65 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[3-amino-2-(dibenzylamino)-4-pyridinyl]amino]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174798510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).