tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate

C28H38N4O4 — CID 58229599

IUPACtert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc(CC3CCCCC3)c2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C28H38N4O4/c1-28(2,3)36-27(34)32-14-12-31(13-15-32)25-19-22(26(33)35-4)18-24(30-25)21-10-11-29-23(17-21)16-20-8-6-5-7-9-20/h10-11,17-20H,5-9,12-16H2,1-4H3
InChIKeyMVLSOZOUXNCCHP-UHFFFAOYSA-N
MW494.64 g/mol
LogP5.11
Rot. Bonds5

About tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 58229599) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate
PubChem CID58229599
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC Nametert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc(CC3CCCCC3)c2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C28H38N4O4/c1-28(2,3)36-27(34)32-14-12-31(13-15-32)25-19-22(26(33)35-4)18-24(30-25)21-10-11-29-23(17-21)16-20-8-6-5-7-9-20/h10-11,17-20H,5-9,12-16H2,1-4H3
InChIKeyMVLSOZOUXNCCHP-UHFFFAOYSA-N
XLogP5.11
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-Cyano-2-phenyl-6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinecarboxylic acid ethyl ester
CID 1489435
ethyl 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5-phenyl-1H-pyrrole-3-carboxylate
CID 12005407
1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)urea
CID 70683240
ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1H-pyrrole-3-carboxylate
CID 12004856
[1-(4-Methoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487409
[1-(4-Methoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
CID 89487681
3-(8-Carbamoyl-5,6,7,8-tetrahydro-[1,8]naphthyridin-3-yl)-isonicotinic acid methyl ester
CID 117667318
(M)-2-[4-[(2S,5R)-2,5-Dimethyl-4-prop-2-enoyl-piperazin-1-yl]-6-fluoro-1-(2-isopropyl-4-methyl-3-pyridyl)-2-oxo-pyrido[2,3-a]pyrimidin-7-yl]benzoic acid
CID 153292762
methyl 4-(3-(cyclohexylmethyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-5-yl)benzoate
CID 57394325
(4-Methoxycarbonylphenyl)methyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16283709
Methyl 4-benzyl-6-[(4-methylpiperazin-1-yl)methyl]-2-pyridin-2-ylpyrimidine-5-carboxylate
CID 137643850
Ethyl 1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxo-7-pyridin-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate
CID 4784449

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate (CID 58229599) is tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate is COC(=O)c1cc(-c2ccnc(CC3CCCCC3)c2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is MVLSOZOUXNCCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-28(2,3)36-27(34)32-14-12-31(13-15-32)25-19-22(26(33)35-4)18-24(30-25)21-10-11-29-23(17-21)16-20-8-6-5-7-9-20/h10-11,17-20H,5-9,12-16H2,1-4H3.
What are the key properties of tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 494.64 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58229599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).