tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate

C30H42N4O4 — CID 58229754

IUPACtert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate
SMILESCCOC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)nc(-c2ccnc(CC3CCCCC3)c2)c1C
InChIInChI=1S/C30H42N4O4/c1-6-37-28(35)25-20-26(33-14-16-34(17-15-33)29(36)38-30(3,4)5)32-27(21(25)2)23-12-13-31-24(19-23)18-22-10-8-7-9-11-22/h12-13,19-20,22H,6-11,14-18H2,1-5H3
InChIKeyHRDJHMYJUUYWGR-UHFFFAOYSA-N
MW522.69 g/mol
LogP5.81
Rot. Bonds6

About tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 58229754) has the molecular formula C30H42N4O4 and a molecular weight of 522.69 g/mol. Its IUPAC name is tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate
PubChem CID58229754
Molecular FormulaC30H42N4O4
Molecular Weight522.69 g/mol
Exact Mass522.32
IUPAC Nametert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate
SMILESCCOC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)nc(-c2ccnc(CC3CCCCC3)c2)c1C
InChIInChI=1S/C30H42N4O4/c1-6-37-28(35)25-20-26(33-14-16-34(17-15-33)29(36)38-30(3,4)5)32-27(21(25)2)23-12-13-31-24(19-23)18-22-10-8-7-9-11-22/h12-13,19-20,22H,6-11,14-18H2,1-5H3
InChIKeyHRDJHMYJUUYWGR-UHFFFAOYSA-N
XLogP5.81
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 58229672
tert-butyl 4-(6-chloro-3-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229542
ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 46739184
tert-butyl 4-[4-(tert-butylcarbamoyl)-6-[2-[(3-methoxycarbonyl-2-methylphenyl)methyl]-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
CID 58229657
ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[1,2-a]pyridine-3-carboxylate
CID 170316332
tert-butyl 4-[2-(chloromethoxycarbonyl)-4-pyridinyl]piperazine-1-carboxylate
CID 165438967
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 177246071
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane
CID 177246070
tert-butyl 4-(3-bromo-4-chloro-5-ethoxycarbonylphenyl)piperazine-1-carboxylate
CID 15907526
tert-butyl 4-[4-(aminomethyl)-6-methyl-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 104969562
tert-butyl 4-(3-ethoxycarbonyl-1-benzofuran-6-yl)piperazine-1-carboxylate
CID 177180159
2-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-4-carboxylic acid
CID 169299170

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate (CID 58229754) is tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate is CCOC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)nc(-c2ccnc(CC3CCCCC3)c2)c1C.
What is the InChIKey of tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is HRDJHMYJUUYWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O4/c1-6-37-28(35)25-20-26(33-14-16-34(17-15-33)29(36)38-30(3,4)5)32-27(21(25)2)23-12-13-31-24(19-23)18-22-10-8-7-9-11-22/h12-13,19-20,22H,6-11,14-18H2,1-5H3.
What are the key properties of tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 522.69 g/mol, XLogP of 5.81, 6 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-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58229754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).