tert-butyl 4-(10-oxo-7-piperidin-1-yl-9H-anthracen-2-yl)piperazine-1-carboxylate

C28H35N3O3 — CID 169302275

IUPACtert-butyl 4-(10-oxo-7-piperidin-1-yl-9H-anthracen-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)Cc2cc(N4CCCCC4)ccc2C3=O)CC1
InChIInChI=1S/C28H35N3O3/c1-28(2,3)34-27(33)31-15-13-30(14-16-31)23-8-10-25-21(19-23)17-20-18-22(7-9-24(20)26(25)32)29-11-5-4-6-12-29/h7-10,18-19H,4-6,11-17H2,1-3H3
InChIKeyOXPKCFPBHQMCCW-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.87
Rot. Bonds2

About tert-butyl 4-(10-oxo-7-piperidin-1-yl-9H-anthracen-2-yl)piperazine-1-carboxylate

tert-butyl 4-(10-oxo-7-piperidin-1-yl-9H-anthracen-2-yl)piperazine-1-carboxylate (PubChem CID 169302275) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is tert-butyl 4-(10-oxo-7-piperidin-1-yl-9H-anthracen-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(10-oxo-7-piperidin-1-yl-9H-anthracen-2-yl)piperazine-1-carboxylate
PubChem CID169302275
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Nametert-butyl 4-(10-oxo-7-piperidin-1-yl-9H-anthracen-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)Cc2cc(N4CCCCC4)ccc2C3=O)CC1
InChIInChI=1S/C28H35N3O3/c1-28(2,3)34-27(33)31-15-13-30(14-16-31)23-8-10-25-21(19-23)17-20-18-22(7-9-24(20)26(25)32)29-11-5-4-6-12-29/h7-10,18-19H,4-6,11-17H2,1-3H3
InChIKeyOXPKCFPBHQMCCW-UHFFFAOYSA-N
XLogP4.87
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 4-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperazine-1-carboxylate
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tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
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tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate
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5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-(oxidoamino)benzoic acid
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2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
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tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
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tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(10-oxo-7-piperidin-1-yl-9H-anthracen-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(10-oxo-7-piperidin-1-yl-9H-anthracen-2-yl)piperazine-1-carboxylate (CID 169302275) is tert-butyl 4-(10-oxo-7-piperidin-1-yl-9H-anthracen-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(10-oxo-7-piperidin-1-yl-9H-anthracen-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(10-oxo-7-piperidin-1-yl-9H-anthracen-2-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)Cc2cc(N4CCCCC4)ccc2C3=O)CC1.
What is the InChIKey of tert-butyl 4-(10-oxo-7-piperidin-1-yl-9H-anthracen-2-yl)piperazine-1-carboxylate?
The InChIKey is OXPKCFPBHQMCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-28(2,3)34-27(33)31-15-13-30(14-16-31)23-8-10-25-21(19-23)17-20-18-22(7-9-24(20)26(25)32)29-11-5-4-6-12-29/h7-10,18-19H,4-6,11-17H2,1-3H3.
What are the key properties of tert-butyl 4-(10-oxo-7-piperidin-1-yl-9H-anthracen-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(10-oxo-7-piperidin-1-yl-9H-anthracen-2-yl)piperazine-1-carboxylate has a molecular weight of 461.61 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(10-oxo-7-piperidin-1-yl-9H-anthracen-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 169302275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).