4-(1-acetylpiperidin-4-yl)-1-pyridin-2-ylbutan-2-one;tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2-oxo-3-pyridin-2-ylpropyl)carbamate

C36H51N5O6 — CID 159275448

IUPAC4-(1-acetylpiperidin-4-yl)-1-pyridin-2-ylbutan-2-one;tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2-oxo-3-pyridin-2-ylpropyl)carbamate
SMILESCC(=O)N1CCC(CCC(=O)Cc2ccccn2)CC1.CC(=O)N1CCC(N(CC(=O)Cc2ccccn2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H29N3O4.C16H22N2O2/c1-15(24)22-11-8-17(9-12-22)23(19(26)27-20(2,3)4)14-18(25)13-16-7-5-6-10-21-16;1-13(19)18-10-7-14(8-11-18)5-6-16(20)12-15-4-2-3-9-17-15/h5-7,10,17H,8-9,11-14H2,1-4H3;2-4,9,14H,5-8,10-12H2,1H3
InChIKeyKYGBVYDVTLGHKB-UHFFFAOYSA-N
MW649.83 g/mol
LogP4.67
Rot. Bonds10

About 4-(1-acetylpiperidin-4-yl)-1-pyridin-2-ylbutan-2-one;tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2-oxo-3-pyridin-2-ylpropyl)carbamate

4-(1-acetylpiperidin-4-yl)-1-pyridin-2-ylbutan-2-one;tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2-oxo-3-pyridin-2-ylpropyl)carbamate (PubChem CID 159275448) has the molecular formula C36H51N5O6 and a molecular weight of 649.83 g/mol. Its IUPAC name is 4-(1-acetylpiperidin-4-yl)-1-pyridin-2-ylbutan-2-one;tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2-oxo-3-pyridin-2-ylpropyl)carbamate.

Molecular Properties

Compound Name4-(1-acetylpiperidin-4-yl)-1-pyridin-2-ylbutan-2-one;tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2-oxo-3-pyridin-2-ylpropyl)carbamate
PubChem CID159275448
Molecular FormulaC36H51N5O6
Molecular Weight649.83 g/mol
Exact Mass649.38
IUPAC Name4-(1-acetylpiperidin-4-yl)-1-pyridin-2-ylbutan-2-one;tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2-oxo-3-pyridin-2-ylpropyl)carbamate
SMILESCC(=O)N1CCC(CCC(=O)Cc2ccccn2)CC1.CC(=O)N1CCC(N(CC(=O)Cc2ccccn2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H29N3O4.C16H22N2O2/c1-15(24)22-11-8-17(9-12-22)23(19(26)27-20(2,3)4)14-18(25)13-16-7-5-6-10-21-16;1-13(19)18-10-7-14(8-11-18)5-6-16(20)12-15-4-2-3-9-17-15/h5-7,10,17H,8-9,11-14H2,1-4H3;2-4,9,14H,5-8,10-12H2,1H3
InChIKeyKYGBVYDVTLGHKB-UHFFFAOYSA-N
XLogP4.67
TPSA130.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.83
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1-acetylpiperidin-4-yl)-1-pyridin-2-ylbutan-2-one;tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2-oxo-3-pyridin-2-ylpropyl)carbamate?
The IUPAC name of 4-(1-acetylpiperidin-4-yl)-1-pyridin-2-ylbutan-2-one;tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2-oxo-3-pyridin-2-ylpropyl)carbamate (CID 159275448) is 4-(1-acetylpiperidin-4-yl)-1-pyridin-2-ylbutan-2-one;tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2-oxo-3-pyridin-2-ylpropyl)carbamate.
What is the SMILES notation for 4-(1-acetylpiperidin-4-yl)-1-pyridin-2-ylbutan-2-one;tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2-oxo-3-pyridin-2-ylpropyl)carbamate?
The canonical SMILES for 4-(1-acetylpiperidin-4-yl)-1-pyridin-2-ylbutan-2-one;tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2-oxo-3-pyridin-2-ylpropyl)carbamate is CC(=O)N1CCC(CCC(=O)Cc2ccccn2)CC1.CC(=O)N1CCC(N(CC(=O)Cc2ccccn2)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 4-(1-acetylpiperidin-4-yl)-1-pyridin-2-ylbutan-2-one;tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2-oxo-3-pyridin-2-ylpropyl)carbamate?
The InChIKey is KYGBVYDVTLGHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4.C16H22N2O2/c1-15(24)22-11-8-17(9-12-22)23(19(26)27-20(2,3)4)14-18(25)13-16-7-5-6-10-21-16;1-13(19)18-10-7-14(8-11-18)5-6-16(20)12-15-4-2-3-9-17-15/h5-7,10,17H,8-9,11-14H2,1-4H3;2-4,9,14H,5-8,10-12H2,1H3.
What are the key properties of 4-(1-acetylpiperidin-4-yl)-1-pyridin-2-ylbutan-2-one;tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2-oxo-3-pyridin-2-ylpropyl)carbamate?
4-(1-acetylpiperidin-4-yl)-1-pyridin-2-ylbutan-2-one;tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2-oxo-3-pyridin-2-ylpropyl)carbamate has a molecular weight of 649.83 g/mol, XLogP of 4.67, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-acetylpiperidin-4-yl)-1-pyridin-2-ylbutan-2-one;tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2-oxo-3-pyridin-2-ylpropyl)carbamate is sourced from PubChem (CID 159275448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).