tert-butyl 4-[4-(tert-butylcarbamoyl)-6-[2-[(3-methoxycarbonyl-2-methylphenyl)methyl]-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

C34H43N5O5 — CID 58229657

IUPACtert-butyl 4-[4-(tert-butylcarbamoyl)-6-[2-[(3-methoxycarbonyl-2-methylphenyl)methyl]-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)c1cccc(Cc2cc(-c3cc(C(=O)NC(C)(C)C)cc(N4CCN(C(=O)OC(C)(C)C)CC4)n3)ccn2)c1C
InChIInChI=1S/C34H43N5O5/c1-22-23(10-9-11-27(22)31(41)43-8)18-26-19-24(12-13-35-26)28-20-25(30(40)37-33(2,3)4)21-29(36-28)38-14-16-39(17-15-38)32(42)44-34(5,6)7/h9-13,19-21H,14-18H2,1-8H3,(H,37,40)
InChIKeyAGRWVJDVMNWMKS-UHFFFAOYSA-N
MW601.75 g/mol
LogP5.41
Rot. Bonds6

About tert-butyl 4-[4-(tert-butylcarbamoyl)-6-[2-[(3-methoxycarbonyl-2-methylphenyl)methyl]-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-(tert-butylcarbamoyl)-6-[2-[(3-methoxycarbonyl-2-methylphenyl)methyl]-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 58229657) has the molecular formula C34H43N5O5 and a molecular weight of 601.75 g/mol. Its IUPAC name is tert-butyl 4-[4-(tert-butylcarbamoyl)-6-[2-[(3-methoxycarbonyl-2-methylphenyl)methyl]-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(tert-butylcarbamoyl)-6-[2-[(3-methoxycarbonyl-2-methylphenyl)methyl]-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID58229657
Molecular FormulaC34H43N5O5
Molecular Weight601.75 g/mol
Exact Mass601.33
IUPAC Nametert-butyl 4-[4-(tert-butylcarbamoyl)-6-[2-[(3-methoxycarbonyl-2-methylphenyl)methyl]-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)c1cccc(Cc2cc(-c3cc(C(=O)NC(C)(C)C)cc(N4CCN(C(=O)OC(C)(C)C)CC4)n3)ccn2)c1C
InChIInChI=1S/C34H43N5O5/c1-22-23(10-9-11-27(22)31(41)43-8)18-26-19-24(12-13-35-26)28-20-25(30(40)37-33(2,3)4)21-29(36-28)38-14-16-39(17-15-38)32(42)44-34(5,6)7/h9-13,19-21H,14-18H2,1-8H3,(H,37,40)
InChIKeyAGRWVJDVMNWMKS-UHFFFAOYSA-N
XLogP5.41
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(tert-butylcarbamoyl)-6-[2-[(3-methoxycarbonyl-2-methylphenyl)methyl]-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(tert-butylcarbamoyl)-6-[2-[(3-methoxycarbonyl-2-methylphenyl)methyl]-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (CID 58229657) is tert-butyl 4-[4-(tert-butylcarbamoyl)-6-[2-[(3-methoxycarbonyl-2-methylphenyl)methyl]-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(tert-butylcarbamoyl)-6-[2-[(3-methoxycarbonyl-2-methylphenyl)methyl]-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(tert-butylcarbamoyl)-6-[2-[(3-methoxycarbonyl-2-methylphenyl)methyl]-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is COC(=O)c1cccc(Cc2cc(-c3cc(C(=O)NC(C)(C)C)cc(N4CCN(C(=O)OC(C)(C)C)CC4)n3)ccn2)c1C.
What is the InChIKey of tert-butyl 4-[4-(tert-butylcarbamoyl)-6-[2-[(3-methoxycarbonyl-2-methylphenyl)methyl]-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is AGRWVJDVMNWMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O5/c1-22-23(10-9-11-27(22)31(41)43-8)18-26-19-24(12-13-35-26)28-20-25(30(40)37-33(2,3)4)21-29(36-28)38-14-16-39(17-15-38)32(42)44-34(5,6)7/h9-13,19-21H,14-18H2,1-8H3,(H,37,40).
What are the key properties of tert-butyl 4-[4-(tert-butylcarbamoyl)-6-[2-[(3-methoxycarbonyl-2-methylphenyl)methyl]-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(tert-butylcarbamoyl)-6-[2-[(3-methoxycarbonyl-2-methylphenyl)methyl]-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 601.75 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(tert-butylcarbamoyl)-6-[2-[(3-methoxycarbonyl-2-methylphenyl)methyl]-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58229657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).