tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate;4-methoxy-N-[(1R)-2-oxo-1-phenyl-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]benzamide

C52H73N9O7 — CID 158420904

IUPACtert-butyl piperazine-1-carboxylate;tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate;4-methoxy-N-[(1R)-2-oxo-1-phenyl-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]benzamide
SMILESCC(C)(C)OC(=O)N1CCN(CCc2ccncc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.COc1ccc(C(=O)N[C@@H](C(=O)N2CCN(CCc3ccncc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C27H30N4O3.C16H25N3O2.C9H18N2O2/c1-34-24-9-7-23(8-10-24)26(32)29-25(22-5-3-2-4-6-22)27(33)31-19-17-30(18-20-31)16-13-21-11-14-28-15-12-21;1-16(2,3)21-15(20)19-12-10-18(11-13-19)9-6-14-4-7-17-8-5-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h2-12,14-15,25H,13,16-20H2,1H3,(H,29,32);4-5,7-8H,6,9-13H2,1-3H3;10H,4-7H2,1-3H3/t25-;;/m1../s1
InChIKeyHAMBYZLUELQVLD-KHZPMNTOSA-N
MW936.21 g/mol
LogP5.95
Rot. Bonds11

About tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate;4-methoxy-N-[(1R)-2-oxo-1-phenyl-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]benzamide

tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate;4-methoxy-N-[(1R)-2-oxo-1-phenyl-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]benzamide (PubChem CID 158420904) has the molecular formula C52H73N9O7 and a molecular weight of 936.21 g/mol. Its IUPAC name is tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate;4-methoxy-N-[(1R)-2-oxo-1-phenyl-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Nametert-butyl piperazine-1-carboxylate;tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate;4-methoxy-N-[(1R)-2-oxo-1-phenyl-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]benzamide
PubChem CID158420904
Molecular FormulaC52H73N9O7
Molecular Weight936.21 g/mol
Exact Mass935.56
IUPAC Nametert-butyl piperazine-1-carboxylate;tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate;4-methoxy-N-[(1R)-2-oxo-1-phenyl-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]benzamide
SMILESCC(C)(C)OC(=O)N1CCN(CCc2ccncc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.COc1ccc(C(=O)N[C@@H](C(=O)N2CCN(CCc3ccncc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C27H30N4O3.C16H25N3O2.C9H18N2O2/c1-34-24-9-7-23(8-10-24)26(32)29-25(22-5-3-2-4-6-22)27(33)31-19-17-30(18-20-31)16-13-21-11-14-28-15-12-21;1-16(2,3)21-15(20)19-12-10-18(11-13-19)9-6-14-4-7-17-8-5-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h2-12,14-15,25H,13,16-20H2,1H3,(H,29,32);4-5,7-8H,6,9-13H2,1-3H3;10H,4-7H2,1-3H3/t25-;;/m1../s1
InChIKeyHAMBYZLUELQVLD-KHZPMNTOSA-N
XLogP5.95
TPSA162.01 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.21
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate;4-methoxy-N-[(1R)-2-oxo-1-phenyl-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate;4-methoxy-N-[(1R)-2-oxo-1-phenyl-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]benzamide?
The IUPAC name of tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate;4-methoxy-N-[(1R)-2-oxo-1-phenyl-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]benzamide (CID 158420904) is tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate;4-methoxy-N-[(1R)-2-oxo-1-phenyl-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]benzamide.
What is the SMILES notation for tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate;4-methoxy-N-[(1R)-2-oxo-1-phenyl-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]benzamide?
The canonical SMILES for tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate;4-methoxy-N-[(1R)-2-oxo-1-phenyl-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]benzamide is CC(C)(C)OC(=O)N1CCN(CCc2ccncc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.COc1ccc(C(=O)N[C@@H](C(=O)N2CCN(CCc3ccncc3)CC2)c2ccccc2)cc1.
What is the InChIKey of tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate;4-methoxy-N-[(1R)-2-oxo-1-phenyl-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]benzamide?
The InChIKey is HAMBYZLUELQVLD-KHZPMNTOSA-N. The full InChI is InChI=1S/C27H30N4O3.C16H25N3O2.C9H18N2O2/c1-34-24-9-7-23(8-10-24)26(32)29-25(22-5-3-2-4-6-22)27(33)31-19-17-30(18-20-31)16-13-21-11-14-28-15-12-21;1-16(2,3)21-15(20)19-12-10-18(11-13-19)9-6-14-4-7-17-8-5-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h2-12,14-15,25H,13,16-20H2,1H3,(H,29,32);4-5,7-8H,6,9-13H2,1-3H3;10H,4-7H2,1-3H3/t25-;;/m1../s1.
What are the key properties of tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate;4-methoxy-N-[(1R)-2-oxo-1-phenyl-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]benzamide?
tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate;4-methoxy-N-[(1R)-2-oxo-1-phenyl-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 936.21 g/mol, XLogP of 5.95, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate;4-methoxy-N-[(1R)-2-oxo-1-phenyl-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 158420904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).