acetyl acetate;5-(4-acetylpiperazin-1-yl)pyridine-2-carbaldehyde;tert-butyl 4-(6-formyl-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-1-ylpyridine-2-carbaldehyde

C41H55N9O9 — CID 159216756

IUPACacetyl acetate;5-(4-acetylpiperazin-1-yl)pyridine-2-carbaldehyde;tert-butyl 4-(6-formyl-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-1-ylpyridine-2-carbaldehyde
SMILESCC(=O)N1CCN(c2ccc(C=O)nc2)CC1.CC(=O)OC(C)=O.CC(C)(C)OC(=O)N1CCN(c2ccc(C=O)nc2)CC1.O=Cc1ccc(N2CCNCC2)cn1
InChIInChI=1S/C15H21N3O3.C12H15N3O2.C10H13N3O.C4H6O3/c1-15(2,3)21-14(20)18-8-6-17(7-9-18)13-5-4-12(11-19)16-10-13;1-10(17)14-4-6-15(7-5-14)12-3-2-11(9-16)13-8-12;14-8-9-1-2-10(7-12-9)13-5-3-11-4-6-13;1-3(5)7-4(2)6/h4-5,10-11H,6-9H2,1-3H3;2-3,8-9H,4-7H2,1H3;1-2,7-8,11H,3-6H2;1-2H3
InChIKeyKREBFNOLXYNQNS-UHFFFAOYSA-N
MW817.95 g/mol
LogP2.91
Rot. Bonds6

About acetyl acetate;5-(4-acetylpiperazin-1-yl)pyridine-2-carbaldehyde;tert-butyl 4-(6-formyl-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-1-ylpyridine-2-carbaldehyde

acetyl acetate;5-(4-acetylpiperazin-1-yl)pyridine-2-carbaldehyde;tert-butyl 4-(6-formyl-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-1-ylpyridine-2-carbaldehyde (PubChem CID 159216756) has the molecular formula C41H55N9O9 and a molecular weight of 817.95 g/mol. Its IUPAC name is acetyl acetate;5-(4-acetylpiperazin-1-yl)pyridine-2-carbaldehyde;tert-butyl 4-(6-formyl-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-1-ylpyridine-2-carbaldehyde.

Molecular Properties

Compound Nameacetyl acetate;5-(4-acetylpiperazin-1-yl)pyridine-2-carbaldehyde;tert-butyl 4-(6-formyl-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-1-ylpyridine-2-carbaldehyde
PubChem CID159216756
Molecular FormulaC41H55N9O9
Molecular Weight817.95 g/mol
Exact Mass817.41
IUPAC Nameacetyl acetate;5-(4-acetylpiperazin-1-yl)pyridine-2-carbaldehyde;tert-butyl 4-(6-formyl-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-1-ylpyridine-2-carbaldehyde
SMILESCC(=O)N1CCN(c2ccc(C=O)nc2)CC1.CC(=O)OC(C)=O.CC(C)(C)OC(=O)N1CCN(c2ccc(C=O)nc2)CC1.O=Cc1ccc(N2CCNCC2)cn1
InChIInChI=1S/C15H21N3O3.C12H15N3O2.C10H13N3O.C4H6O3/c1-15(2,3)21-14(20)18-8-6-17(7-9-18)13-5-4-12(11-19)16-10-13;1-10(17)14-4-6-15(7-5-14)12-3-2-11(9-16)13-8-12;14-8-9-1-2-10(7-12-9)13-5-3-11-4-6-13;1-3(5)7-4(2)6/h4-5,10-11H,6-9H2,1-3H3;2-3,8-9H,4-7H2,1H3;1-2,7-8,11H,3-6H2;1-2H3
InChIKeyKREBFNOLXYNQNS-UHFFFAOYSA-N
XLogP2.91
TPSA204.85 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.95
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

US11591331, Example 44
CID 167844989
tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate
CID 176580177
N,N'-[2,2'-(Phenylazanediyl)bis(ethane-2,1-diyl)]dipicolinamide
CID 139085665
N-Cyclobutyl-5-(4-{[1-(1-methylethyl)-4-piperidinyl]oxy}-1-piperidinyl)-2-pyridinecarboxamide
CID 58747959
5-[4-(1-cyclobutylpiperidin-4-yl)oxypiperidin-1-yl]-N-propan-2-ylpyridine-2-carboxamide
CID 58747980
5-{4-[(1-Cyclobutyl-4-piperidinyl)oxy]-1-piperidinyl}-N-propyl-2-pyridinecarboxamide
CID 58747989
Tert-butyl 4-[3-[[6-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 59569449
picolinoyl-D-Ser(1)-Pip-Gly-Sar-N(Me)Val-(2).picolinoyl-D-Ser(2)-Pip-Gly-Sar-N(Me)Val-(1)
CID 59976549
N-ethyl-5-[4-(1-propan-2-ylpiperidin-4-yl)oxypiperidin-1-yl]pyridine-2-carboxamide
CID 69353918
5-[4-(1-propan-2-ylpiperidin-4-yl)oxypiperidin-1-yl]-N-propylpyridine-2-carboxamide
CID 69354232
N-cyclopentyl-5-[4-(1-propan-2-ylpiperidin-4-yl)oxypiperidin-1-yl]pyridine-2-carboxamide
CID 69354661
N-propan-2-yl-5-[4-(1-propan-2-ylpiperidin-4-yl)oxypiperidin-1-yl]pyridine-2-carboxamide
CID 69354814

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;5-(4-acetylpiperazin-1-yl)pyridine-2-carbaldehyde;tert-butyl 4-(6-formyl-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-1-ylpyridine-2-carbaldehyde?
The IUPAC name of acetyl acetate;5-(4-acetylpiperazin-1-yl)pyridine-2-carbaldehyde;tert-butyl 4-(6-formyl-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-1-ylpyridine-2-carbaldehyde (CID 159216756) is acetyl acetate;5-(4-acetylpiperazin-1-yl)pyridine-2-carbaldehyde;tert-butyl 4-(6-formyl-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-1-ylpyridine-2-carbaldehyde.
What is the SMILES notation for acetyl acetate;5-(4-acetylpiperazin-1-yl)pyridine-2-carbaldehyde;tert-butyl 4-(6-formyl-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-1-ylpyridine-2-carbaldehyde?
The canonical SMILES for acetyl acetate;5-(4-acetylpiperazin-1-yl)pyridine-2-carbaldehyde;tert-butyl 4-(6-formyl-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-1-ylpyridine-2-carbaldehyde is CC(=O)N1CCN(c2ccc(C=O)nc2)CC1.CC(=O)OC(C)=O.CC(C)(C)OC(=O)N1CCN(c2ccc(C=O)nc2)CC1.O=Cc1ccc(N2CCNCC2)cn1.
What is the InChIKey of acetyl acetate;5-(4-acetylpiperazin-1-yl)pyridine-2-carbaldehyde;tert-butyl 4-(6-formyl-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-1-ylpyridine-2-carbaldehyde?
The InChIKey is KREBFNOLXYNQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3.C12H15N3O2.C10H13N3O.C4H6O3/c1-15(2,3)21-14(20)18-8-6-17(7-9-18)13-5-4-12(11-19)16-10-13;1-10(17)14-4-6-15(7-5-14)12-3-2-11(9-16)13-8-12;14-8-9-1-2-10(7-12-9)13-5-3-11-4-6-13;1-3(5)7-4(2)6/h4-5,10-11H,6-9H2,1-3H3;2-3,8-9H,4-7H2,1H3;1-2,7-8,11H,3-6H2;1-2H3.
What are the key properties of acetyl acetate;5-(4-acetylpiperazin-1-yl)pyridine-2-carbaldehyde;tert-butyl 4-(6-formyl-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-1-ylpyridine-2-carbaldehyde?
acetyl acetate;5-(4-acetylpiperazin-1-yl)pyridine-2-carbaldehyde;tert-butyl 4-(6-formyl-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-1-ylpyridine-2-carbaldehyde has a molecular weight of 817.95 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;5-(4-acetylpiperazin-1-yl)pyridine-2-carbaldehyde;tert-butyl 4-(6-formyl-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-1-ylpyridine-2-carbaldehyde is sourced from PubChem (CID 159216756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).