tert-butyl 2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate

C28H38ClN5O3 — CID 28959461

IUPACtert-butyl 2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1CCN(C(=O)c2ccnc(Cl)c2)C[C@@H]1CCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C28H38ClN5O3/c1-28(2,3)37-26(35)19-21-9-13-34(27(36)22-7-11-30-24(29)18-22)20-23(21)8-12-32-14-16-33(17-15-32)25-6-4-5-10-31-25/h4-7,10-11,18,21,23H,8-9,12-17,19-20H2,1-3H3/t21-,23-/m0/s1
InChIKeyQRTRIGMIEYUPQO-GMAHTHKFSA-N
MW528.10 g/mol
LogP4.15
Rot. Bonds7

About tert-butyl 2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate

tert-butyl 2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate (PubChem CID 28959461) has the molecular formula C28H38ClN5O3 and a molecular weight of 528.10 g/mol. Its IUPAC name is tert-butyl 2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate
PubChem CID28959461
Molecular FormulaC28H38ClN5O3
Molecular Weight528.10 g/mol
Exact Mass527.27
IUPAC Nametert-butyl 2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1CCN(C(=O)c2ccnc(Cl)c2)C[C@@H]1CCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C28H38ClN5O3/c1-28(2,3)37-26(35)19-21-9-13-34(27(36)22-7-11-30-24(29)18-22)20-23(21)8-12-32-14-16-33(17-15-32)25-6-4-5-10-31-25/h4-7,10-11,18,21,23H,8-9,12-17,19-20H2,1-3H3/t21-,23-/m0/s1
InChIKeyQRTRIGMIEYUPQO-GMAHTHKFSA-N
XLogP4.15
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.10
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate (CID 28959461) is tert-butyl 2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate is CC(C)(C)OC(=O)C[C@@H]1CCN(C(=O)c2ccnc(Cl)c2)C[C@@H]1CCN1CCN(c2ccccn2)CC1.
What is the InChIKey of tert-butyl 2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate?
The InChIKey is QRTRIGMIEYUPQO-GMAHTHKFSA-N. The full InChI is InChI=1S/C28H38ClN5O3/c1-28(2,3)37-26(35)19-21-9-13-34(27(36)22-7-11-30-24(29)18-22)20-23(21)8-12-32-14-16-33(17-15-32)25-6-4-5-10-31-25/h4-7,10-11,18,21,23H,8-9,12-17,19-20H2,1-3H3/t21-,23-/m0/s1.
What are the key properties of tert-butyl 2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate?
tert-butyl 2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate has a molecular weight of 528.10 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate is sourced from PubChem (CID 28959461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).