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

C27H37N5O4 — CID 58229600

IUPACtert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C27H37N5O4/c1-27(2,3)36-26(34)32-14-12-31(13-15-32)24-18-20(25(33)35-4)16-22(30-24)19-10-11-28-23(17-19)29-21-8-6-5-7-9-21/h10-11,16-18,21H,5-9,12-15H2,1-4H3,(H,28,29)
InChIKeySTEVPBJSPZSENQ-UHFFFAOYSA-N
MW495.62 g/mol
LogP4.73
Rot. Bonds5

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

tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 58229600) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate
PubChem CID58229600
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Nametert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C27H37N5O4/c1-27(2,3)36-26(34)32-14-12-31(13-15-32)24-18-20(25(33)35-4)16-22(30-24)19-10-11-28-23(17-19)29-21-8-6-5-7-9-21/h10-11,16-18,21H,5-9,12-15H2,1-4H3,(H,28,29)
InChIKeySTEVPBJSPZSENQ-UHFFFAOYSA-N
XLogP4.73
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.73
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-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate (CID 58229600) is tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate is COC(=O)c1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is STEVPBJSPZSENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-27(2,3)36-26(34)32-14-12-31(13-15-32)24-18-20(25(33)35-4)16-22(30-24)19-10-11-28-23(17-19)29-21-8-6-5-7-9-21/h10-11,16-18,21H,5-9,12-15H2,1-4H3,(H,28,29).
What are the key properties of tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 495.62 g/mol, XLogP of 4.73, 5 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-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58229600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).