tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-3-methyl-2-pyridinyl]piperazine-1-carboxylate

C29H41N5O4 — CID 58229778

IUPACtert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-3-methyl-2-pyridinyl]piperazine-1-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C29H41N5O4/c1-6-37-27(35)23-19-24(21-12-13-30-25(18-21)31-22-10-8-7-9-11-22)32-26(20(23)2)33-14-16-34(17-15-33)28(36)38-29(3,4)5/h12-13,18-19,22H,6-11,14-17H2,1-5H3,(H,30,31)
InChIKeyMWSSIOCOBRBREO-UHFFFAOYSA-N
MW523.68 g/mol
LogP5.43
Rot. Bonds6

About tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-3-methyl-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-3-methyl-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 58229778) has the molecular formula C29H41N5O4 and a molecular weight of 523.68 g/mol. Its IUPAC name is tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-3-methyl-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-3-methyl-2-pyridinyl]piperazine-1-carboxylate
PubChem CID58229778
Molecular FormulaC29H41N5O4
Molecular Weight523.68 g/mol
Exact Mass523.32
IUPAC Nametert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-3-methyl-2-pyridinyl]piperazine-1-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C29H41N5O4/c1-6-37-27(35)23-19-24(21-12-13-30-25(18-21)31-22-10-8-7-9-11-22)32-26(20(23)2)33-14-16-34(17-15-33)28(36)38-29(3,4)5/h12-13,18-19,22H,6-11,14-17H2,1-5H3,(H,30,31)
InChIKeyMWSSIOCOBRBREO-UHFFFAOYSA-N
XLogP5.43
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-3-methyl-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-3-methyl-2-pyridinyl]piperazine-1-carboxylate (CID 58229778) is tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-3-methyl-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-3-methyl-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-3-methyl-2-pyridinyl]piperazine-1-carboxylate is CCOC(=O)c1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)c1C.
What is the InChIKey of tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-3-methyl-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is MWSSIOCOBRBREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O4/c1-6-37-27(35)23-19-24(21-12-13-30-25(18-21)31-22-10-8-7-9-11-22)32-26(20(23)2)33-14-16-34(17-15-33)28(36)38-29(3,4)5/h12-13,18-19,22H,6-11,14-17H2,1-5H3,(H,30,31).
What are the key properties of tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-3-methyl-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-3-methyl-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 523.68 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-3-methyl-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58229778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).