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

C26H31ClN4O4 — CID 170715425

IUPACtert-butyl 4-[5-[2-[(5-chloro-4-cyclobutyloxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(CC(=O)Nc3cc(OC4CCC4)c(Cl)cn3)cn2)CC1
InChIInChI=1S/C26H31ClN4O4/c1-26(2,3)35-25(33)31-11-9-18(10-12-31)21-8-7-17(15-28-21)13-24(32)30-23-14-22(20(27)16-29-23)34-19-5-4-6-19/h7-9,14-16,19H,4-6,10-13H2,1-3H3,(H,29,30,32)
InChIKeyYHWMSKHITIEZMD-UHFFFAOYSA-N
MW499.01 g/mol
LogP5.27
Rot. Bonds6

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

tert-butyl 4-[5-[2-[(5-chloro-4-cyclobutyloxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 170715425) has the molecular formula C26H31ClN4O4 and a molecular weight of 499.01 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-[(5-chloro-4-cyclobutyloxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[2-[(5-chloro-4-cyclobutyloxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID170715425
Molecular FormulaC26H31ClN4O4
Molecular Weight499.01 g/mol
Exact Mass498.20
IUPAC Nametert-butyl 4-[5-[2-[(5-chloro-4-cyclobutyloxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(CC(=O)Nc3cc(OC4CCC4)c(Cl)cn3)cn2)CC1
InChIInChI=1S/C26H31ClN4O4/c1-26(2,3)35-25(33)31-11-9-18(10-12-31)21-8-7-17(15-28-21)13-24(32)30-23-14-22(20(27)16-29-23)34-19-5-4-6-19/h7-9,14-16,19H,4-6,10-13H2,1-3H3,(H,29,30,32)
InChIKeyYHWMSKHITIEZMD-UHFFFAOYSA-N
XLogP5.27
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-[(5-chloro-4-cyclobutyloxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[2-[(5-chloro-4-cyclobutyloxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 170715425) is tert-butyl 4-[5-[2-[(5-chloro-4-cyclobutyloxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[2-[(5-chloro-4-cyclobutyloxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[2-[(5-chloro-4-cyclobutyloxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc(CC(=O)Nc3cc(OC4CCC4)c(Cl)cn3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[2-[(5-chloro-4-cyclobutyloxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is YHWMSKHITIEZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O4/c1-26(2,3)35-25(33)31-11-9-18(10-12-31)21-8-7-17(15-28-21)13-24(32)30-23-14-22(20(27)16-29-23)34-19-5-4-6-19/h7-9,14-16,19H,4-6,10-13H2,1-3H3,(H,29,30,32).
What are the key properties of tert-butyl 4-[5-[2-[(5-chloro-4-cyclobutyloxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-[2-[(5-chloro-4-cyclobutyloxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 499.01 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[2-[(5-chloro-4-cyclobutyloxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 170715425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).