benzyl 4-[2-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate

C27H34N6O4 — CID 162494860

IUPACbenzyl 4-[2-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(N3CCN(C(=O)OCc4ccccc4)CC3)cc(C#N)n2)CC1
InChIInChI=1S/C27H34N6O4/c1-27(2,3)37-26(35)33-15-11-31(12-16-33)24-18-23(17-22(19-28)29-24)30-9-13-32(14-10-30)25(34)36-20-21-7-5-4-6-8-21/h4-8,17-18H,9-16,20H2,1-3H3
InChIKeyABSCFMVBJFIHMV-UHFFFAOYSA-N
MW506.61 g/mol
LogP3.47
Rot. Bonds4

About benzyl 4-[2-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate

benzyl 4-[2-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 162494860) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is benzyl 4-[2-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate
PubChem CID162494860
Molecular FormulaC27H34N6O4
Molecular Weight506.61 g/mol
Exact Mass506.26
IUPAC Namebenzyl 4-[2-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(N3CCN(C(=O)OCc4ccccc4)CC3)cc(C#N)n2)CC1
InChIInChI=1S/C27H34N6O4/c1-27(2,3)37-26(35)33-15-11-31(12-16-33)24-18-23(17-22(19-28)29-24)30-9-13-32(14-10-30)25(34)36-20-21-7-5-4-6-8-21/h4-8,17-18H,9-16,20H2,1-3H3
InChIKeyABSCFMVBJFIHMV-UHFFFAOYSA-N
XLogP3.47
TPSA102.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzyl 4-[2-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate
CID 58878050
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate
CID 167463324
benzyl 4-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxylate
CID 110645892
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid
CID 165498809
benzyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]quinazolin-7-yl]piperazine-1-carboxylate
CID 172508951
tert-butyl 4-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 66863191
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate
CID 167463630
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate (CID 162494860) is benzyl 4-[2-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(N3CCN(C(=O)OCc4ccccc4)CC3)cc(C#N)n2)CC1.
What is the InChIKey of benzyl 4-[2-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ABSCFMVBJFIHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4/c1-27(2,3)37-26(35)33-15-11-31(12-16-33)24-18-23(17-22(19-28)29-24)30-9-13-32(14-10-30)25(34)36-20-21-7-5-4-6-8-21/h4-8,17-18H,9-16,20H2,1-3H3.
What are the key properties of benzyl 4-[2-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate?
benzyl 4-[2-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 506.61 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 162494860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).