tert-butyl 5-[5-[2-[[5-chloro-4-[(3S)-1-methylpiperidin-3-yl]oxy-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H36ClN5O4 — CID 170715437

IUPACtert-butyl 5-[5-[2-[[5-chloro-4-[(3S)-1-methylpiperidin-3-yl]oxy-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCN1CCC[C@H](Oc2cc(NC(=O)Cc3ccc(C4=CCCN(C(=O)OC(C)(C)C)C4)nc3)ncc2Cl)C1
InChIInChI=1S/C28H36ClN5O4/c1-28(2,3)38-27(36)34-12-5-7-20(17-34)23-10-9-19(15-30-23)13-26(35)32-25-14-24(22(29)16-31-25)37-21-8-6-11-33(4)18-21/h7,9-10,14-16,21H,5-6,8,11-13,17-18H2,1-4H3,(H,31,32,35)/t21-/m0/s1
InChIKeyDHEUBCFOMCDXAE-NRFANRHFSA-N
MW542.08 g/mol
LogP4.81
Rot. Bonds6

About tert-butyl 5-[5-[2-[[5-chloro-4-[(3S)-1-methylpiperidin-3-yl]oxy-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[5-[2-[[5-chloro-4-[(3S)-1-methylpiperidin-3-yl]oxy-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 170715437) has the molecular formula C28H36ClN5O4 and a molecular weight of 542.08 g/mol. Its IUPAC name is tert-butyl 5-[5-[2-[[5-chloro-4-[(3S)-1-methylpiperidin-3-yl]oxy-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[5-[2-[[5-chloro-4-[(3S)-1-methylpiperidin-3-yl]oxy-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID170715437
Molecular FormulaC28H36ClN5O4
Molecular Weight542.08 g/mol
Exact Mass541.25
IUPAC Nametert-butyl 5-[5-[2-[[5-chloro-4-[(3S)-1-methylpiperidin-3-yl]oxy-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCN1CCC[C@H](Oc2cc(NC(=O)Cc3ccc(C4=CCCN(C(=O)OC(C)(C)C)C4)nc3)ncc2Cl)C1
InChIInChI=1S/C28H36ClN5O4/c1-28(2,3)38-27(36)34-12-5-7-20(17-34)23-10-9-19(15-30-23)13-26(35)32-25-14-24(22(29)16-31-25)37-21-8-6-11-33(4)18-21/h7,9-10,14-16,21H,5-6,8,11-13,17-18H2,1-4H3,(H,31,32,35)/t21-/m0/s1
InChIKeyDHEUBCFOMCDXAE-NRFANRHFSA-N
XLogP4.81
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.08
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 5-[5-[2-[[5-chloro-4-[(3S)-1-methylpiperidin-3-yl]oxy-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-[2-[[5-chloro-4-[(3S)-1-methylpiperidin-3-yl]oxy-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[5-[2-[[5-chloro-4-[(3S)-1-methylpiperidin-3-yl]oxy-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 170715437) is tert-butyl 5-[5-[2-[[5-chloro-4-[(3S)-1-methylpiperidin-3-yl]oxy-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[5-[2-[[5-chloro-4-[(3S)-1-methylpiperidin-3-yl]oxy-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[5-[2-[[5-chloro-4-[(3S)-1-methylpiperidin-3-yl]oxy-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CN1CCC[C@H](Oc2cc(NC(=O)Cc3ccc(C4=CCCN(C(=O)OC(C)(C)C)C4)nc3)ncc2Cl)C1.
What is the InChIKey of tert-butyl 5-[5-[2-[[5-chloro-4-[(3S)-1-methylpiperidin-3-yl]oxy-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is DHEUBCFOMCDXAE-NRFANRHFSA-N. The full InChI is InChI=1S/C28H36ClN5O4/c1-28(2,3)38-27(36)34-12-5-7-20(17-34)23-10-9-19(15-30-23)13-26(35)32-25-14-24(22(29)16-31-25)37-21-8-6-11-33(4)18-21/h7,9-10,14-16,21H,5-6,8,11-13,17-18H2,1-4H3,(H,31,32,35)/t21-/m0/s1.
What are the key properties of tert-butyl 5-[5-[2-[[5-chloro-4-[(3S)-1-methylpiperidin-3-yl]oxy-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[5-[2-[[5-chloro-4-[(3S)-1-methylpiperidin-3-yl]oxy-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 542.08 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[5-[2-[[5-chloro-4-[(3S)-1-methylpiperidin-3-yl]oxy-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 170715437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).