tert-butyl 2-[5-[[2-[(2R,4S)-4-cyano-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]acetate

C26H30N4O4 — CID 165011080

IUPACtert-butyl 2-[5-[[2-[(2R,4S)-4-cyano-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]acetate
SMILESCc1cc(NC(=O)C(=O)N2CC[C@H](C#N)C[C@@H]2c2ccccc2)cnc1CC(=O)OC(C)(C)C
InChIInChI=1S/C26H30N4O4/c1-17-12-20(16-28-21(17)14-23(31)34-26(2,3)4)29-24(32)25(33)30-11-10-18(15-27)13-22(30)19-8-6-5-7-9-19/h5-9,12,16,18,22H,10-11,13-14H2,1-4H3,(H,29,32)/t18-,22+/m0/s1
InChIKeyHOXQWOOZSPCGMQ-PGRDOPGGSA-N
MW462.55 g/mol
LogP3.72
Rot. Bonds4

About tert-butyl 2-[5-[[2-[(2R,4S)-4-cyano-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]acetate

tert-butyl 2-[5-[[2-[(2R,4S)-4-cyano-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]acetate (PubChem CID 165011080) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is tert-butyl 2-[5-[[2-[(2R,4S)-4-cyano-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[[2-[(2R,4S)-4-cyano-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]acetate
PubChem CID165011080
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Nametert-butyl 2-[5-[[2-[(2R,4S)-4-cyano-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]acetate
SMILESCc1cc(NC(=O)C(=O)N2CC[C@H](C#N)C[C@@H]2c2ccccc2)cnc1CC(=O)OC(C)(C)C
InChIInChI=1S/C26H30N4O4/c1-17-12-20(16-28-21(17)14-23(31)34-26(2,3)4)29-24(32)25(33)30-11-10-18(15-27)13-22(30)19-8-6-5-7-9-19/h5-9,12,16,18,22H,10-11,13-14H2,1-4H3,(H,29,32)/t18-,22+/m0/s1
InChIKeyHOXQWOOZSPCGMQ-PGRDOPGGSA-N
XLogP3.72
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze tert-butyl 2-[5-[[2-[(2R,4S)-4-cyano-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]acetate 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

tert-butyl 2-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate
CID 165109042
tert-butyl N-[3-methyl-5-[[2-oxo-2-[(2R)-2-phenylpiperidin-1-yl]acetyl]amino]-2-pyridinyl]carbamate
CID 167033491
tert-butyl 2-[3-methyl-5-[[2-oxo-2-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]acetate
CID 164998324
N-(6-amino-5-methyl-3-pyridinyl)-2-oxo-2-[(2R)-2-phenylpiperidin-1-yl]acetamide
CID 164753661
tert-butyl (2S,4R)-4-cyano-2-phenylpyrrolidine-1-carboxylate
CID 169170713
N-(6-amino-5-methyl-3-pyridinyl)-2-[(5R)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetamide
CID 167033892
[4-[(2R,5S)-5-methyl-1-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetyl]piperidin-2-yl]phenyl] acetate
CID 164753507
tert-butyl N-[5-[[2-[(2R,5S)-2-(4-acetamidophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164752601
2-ethyl-5-[[2-[(2S,5R)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164750286
tert-butyl N-[5-[[2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164753133
tert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane
CID 144777735
tert-butyl N-[3-methyl-5-[[2-oxo-2-(2-thiophen-2-ylpiperidin-1-yl)acetyl]amino]-2-pyridinyl]carbamate
CID 164753900

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[[2-[(2R,4S)-4-cyano-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-[5-[[2-[(2R,4S)-4-cyano-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]acetate (CID 165011080) is tert-butyl 2-[5-[[2-[(2R,4S)-4-cyano-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[[2-[(2R,4S)-4-cyano-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-[5-[[2-[(2R,4S)-4-cyano-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]acetate is Cc1cc(NC(=O)C(=O)N2CC[C@H](C#N)C[C@@H]2c2ccccc2)cnc1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[5-[[2-[(2R,4S)-4-cyano-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]acetate?
The InChIKey is HOXQWOOZSPCGMQ-PGRDOPGGSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-17-12-20(16-28-21(17)14-23(31)34-26(2,3)4)29-24(32)25(33)30-11-10-18(15-27)13-22(30)19-8-6-5-7-9-19/h5-9,12,16,18,22H,10-11,13-14H2,1-4H3,(H,29,32)/t18-,22+/m0/s1.
What are the key properties of tert-butyl 2-[5-[[2-[(2R,4S)-4-cyano-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]acetate?
tert-butyl 2-[5-[[2-[(2R,4S)-4-cyano-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]acetate has a molecular weight of 462.55 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[[2-[(2R,4S)-4-cyano-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]acetate is sourced from PubChem (CID 165011080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).