tert-butyl 3-[1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate

C28H33ClN4O4 — CID 169269803

IUPACtert-butyl 3-[1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate
SMILESC/N=C/C(=C(/C)N)c1oc2c(C(C)Nc3ccc(Cl)nc3C(=O)OC(C)(C)C)cc(C)cc2c(=O)c1C
InChIInChI=1S/C28H33ClN4O4/c1-14-11-18(17(4)32-21-9-10-22(29)33-23(21)27(35)37-28(5,6)7)26-19(12-14)24(34)15(2)25(36-26)20(13-31-8)16(3)30/h9-13,17,32H,30H2,1-8H3/b20-16+,31-13+
InChIKeyNJFFSLBXFGZIGT-LRNMGUBSSA-N
MW525.05 g/mol
LogP5.98
Rot. Bonds6

About tert-butyl 3-[1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate

tert-butyl 3-[1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate (PubChem CID 169269803) has the molecular formula C28H33ClN4O4 and a molecular weight of 525.05 g/mol. Its IUPAC name is tert-butyl 3-[1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate
PubChem CID169269803
Molecular FormulaC28H33ClN4O4
Molecular Weight525.05 g/mol
Exact Mass524.22
IUPAC Nametert-butyl 3-[1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate
SMILESC/N=C/C(=C(/C)N)c1oc2c(C(C)Nc3ccc(Cl)nc3C(=O)OC(C)(C)C)cc(C)cc2c(=O)c1C
InChIInChI=1S/C28H33ClN4O4/c1-14-11-18(17(4)32-21-9-10-22(29)33-23(21)27(35)37-28(5,6)7)26-19(12-14)24(34)15(2)25(36-26)20(13-31-8)16(3)30/h9-13,17,32H,30H2,1-8H3/b20-16+,31-13+
InChIKeyNJFFSLBXFGZIGT-LRNMGUBSSA-N
XLogP5.98
TPSA119.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate?
The IUPAC name of tert-butyl 3-[1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate (CID 169269803) is tert-butyl 3-[1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate is C/N=C/C(=C(/C)N)c1oc2c(C(C)Nc3ccc(Cl)nc3C(=O)OC(C)(C)C)cc(C)cc2c(=O)c1C.
What is the InChIKey of tert-butyl 3-[1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate?
The InChIKey is NJFFSLBXFGZIGT-LRNMGUBSSA-N. The full InChI is InChI=1S/C28H33ClN4O4/c1-14-11-18(17(4)32-21-9-10-22(29)33-23(21)27(35)37-28(5,6)7)26-19(12-14)24(34)15(2)25(36-26)20(13-31-8)16(3)30/h9-13,17,32H,30H2,1-8H3/b20-16+,31-13+.
What are the key properties of tert-butyl 3-[1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate?
tert-butyl 3-[1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate has a molecular weight of 525.05 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate is sourced from PubChem (CID 169269803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).