tert-butyl 3-[2-amino-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate

C29H32N4O3 — CID 22258881

IUPACtert-butyl 3-[2-amino-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(-c3ccccc3OCc3ccccc3)nc(N)c2C#N)C1
InChIInChI=1S/C29H32N4O3/c1-29(2,3)36-28(34)33-15-9-12-21(18-33)23-16-25(32-27(31)24(23)17-30)22-13-7-8-14-26(22)35-19-20-10-5-4-6-11-20/h4-8,10-11,13-14,16,21H,9,12,15,18-19H2,1-3H3,(H2,31,32)
InChIKeyIWPVTKKUQVWHKG-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.90
Rot. Bonds5

About tert-butyl 3-[2-amino-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate

tert-butyl 3-[2-amino-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate (PubChem CID 22258881) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is tert-butyl 3-[2-amino-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-amino-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate
PubChem CID22258881
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Nametert-butyl 3-[2-amino-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(-c3ccccc3OCc3ccccc3)nc(N)c2C#N)C1
InChIInChI=1S/C29H32N4O3/c1-29(2,3)36-28(34)33-15-9-12-21(18-33)23-16-25(32-27(31)24(23)17-30)22-13-7-8-14-26(22)35-19-20-10-5-4-6-11-20/h4-8,10-11,13-14,16,21H,9,12,15,18-19H2,1-3H3,(H2,31,32)
InChIKeyIWPVTKKUQVWHKG-UHFFFAOYSA-N
XLogP5.90
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[2-amino-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[3-amino-6-(2-phenylmethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperidine-1-carboxylate;tert-butyl 3-[2-bromo-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate;hydrazine;methane
CID 159433694
tert-butyl 3-[2-amino-6-[2-amino-6-[(4-methoxyphenyl)methoxy]phenyl]-3-cyano-4-pyridinyl]piperidine-1-carboxylate
CID 22258938
CID 89311536
CID 89311536
tert-butyl 3-(6-amino-2-chloro-5-cyanopyrimidin-4-yl)piperidine-1-carboxylate
CID 87886589
2-[[3-cyano-4-[(1-methylpiperidin-3-yl)amino]-6-(2-phenylmethoxyphenyl)-2-pyridinyl]oxy]acetamide
CID 20585181
benzyl (3R)-3-[5-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]piperidine-1-carboxylate
CID 58529363
benzyl 3-(6-cyano-2-pyridinyl)piperidine-1-carboxylate
CID 70918816
tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate
CID 67423451
tert-butyl 2-amino-6-(2-hydroxy-6-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyridine-3-carboxylate
CID 136603077
tert-butyl 3-[2-amino-6-[2-(benzylamino)-6-hydroxyphenyl]pyrimidin-4-yl]piperidine-1-carboxylate
CID 135618223
tert-butyl 3-(4-phenylmethoxybenzoyl)piperidine-1-carboxylate
CID 164888367
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-amino-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-amino-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate (CID 22258881) is tert-butyl 3-[2-amino-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-amino-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-amino-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2cc(-c3ccccc3OCc3ccccc3)nc(N)c2C#N)C1.
What is the InChIKey of tert-butyl 3-[2-amino-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate?
The InChIKey is IWPVTKKUQVWHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-29(2,3)36-28(34)33-15-9-12-21(18-33)23-16-25(32-27(31)24(23)17-30)22-13-7-8-14-26(22)35-19-20-10-5-4-6-11-20/h4-8,10-11,13-14,16,21H,9,12,15,18-19H2,1-3H3,(H2,31,32).
What are the key properties of tert-butyl 3-[2-amino-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate?
tert-butyl 3-[2-amino-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-amino-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 22258881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).