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

C29H40N4O4 — CID 58229672

IUPACtert-butyl (2R)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc(CC3CCCCC3)c2)nc(N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c1
InChIInChI=1S/C29H40N4O4/c1-20-19-32(13-14-33(20)28(35)37-29(2,3)4)26-18-23(27(34)36-5)17-25(31-26)22-11-12-30-24(16-22)15-21-9-7-6-8-10-21/h11-12,16-18,20-21H,6-10,13-15,19H2,1-5H3/t20-/m1/s1
InChIKeyQVYRDMWZNOXKBD-HXUWFJFHSA-N
MW508.66 g/mol
LogP5.50
Rot. Bonds5

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

tert-butyl (2R)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate (PubChem CID 58229672) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is tert-butyl (2R)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate
PubChem CID58229672
Molecular FormulaC29H40N4O4
Molecular Weight508.66 g/mol
Exact Mass508.30
IUPAC Nametert-butyl (2R)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc(CC3CCCCC3)c2)nc(N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c1
InChIInChI=1S/C29H40N4O4/c1-20-19-32(13-14-33(20)28(35)37-29(2,3)4)26-18-23(27(34)36-5)17-25(31-26)22-11-12-30-24(16-22)15-21-9-7-6-8-10-21/h11-12,16-18,20-21H,6-10,13-15,19H2,1-5H3/t20-/m1/s1
InChIKeyQVYRDMWZNOXKBD-HXUWFJFHSA-N
XLogP5.50
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate (CID 58229672) is tert-butyl (2R)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate is COC(=O)c1cc(-c2ccnc(CC3CCCCC3)c2)nc(N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c1.
What is the InChIKey of tert-butyl (2R)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is QVYRDMWZNOXKBD-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-20-19-32(13-14-33(20)28(35)37-29(2,3)4)26-18-23(27(34)36-5)17-25(31-26)22-11-12-30-24(16-22)15-21-9-7-6-8-10-21/h11-12,16-18,20-21H,6-10,13-15,19H2,1-5H3/t20-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 508.66 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 58229672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).