tert-butyl 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate

C30H31ClN4O4 — CID 166147067

IUPACtert-butyl 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate
SMILESC/N=C/c1cc(-c2cc(=O)c3cc(C)cc(C(C)Nc4ccc(Cl)nc4C(=O)OC(C)(C)C)c3o2)ccc1N
InChIInChI=1S/C30H31ClN4O4/c1-16-11-20(17(2)34-23-9-10-26(31)35-27(23)29(37)39-30(3,4)5)28-21(12-16)24(36)14-25(38-28)18-7-8-22(32)19(13-18)15-33-6/h7-15,17,34H,32H2,1-6H3/b33-15+
InChIKeyXDPRTMXPYSOKOL-ROPCREHHSA-N
MW547.06 g/mol
LogP6.58
Rot. Bonds6

About tert-butyl 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate

tert-butyl 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate (PubChem CID 166147067) has the molecular formula C30H31ClN4O4 and a molecular weight of 547.06 g/mol. Its IUPAC name is tert-butyl 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate
PubChem CID166147067
Molecular FormulaC30H31ClN4O4
Molecular Weight547.06 g/mol
Exact Mass546.20
IUPAC Nametert-butyl 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate
SMILESC/N=C/c1cc(-c2cc(=O)c3cc(C)cc(C(C)Nc4ccc(Cl)nc4C(=O)OC(C)(C)C)c3o2)ccc1N
InChIInChI=1S/C30H31ClN4O4/c1-16-11-20(17(2)34-23-9-10-26(31)35-27(23)29(37)39-30(3,4)5)28-21(12-16)24(36)14-25(38-28)18-7-8-22(32)19(13-18)15-33-6/h7-15,17,34H,32H2,1-6H3/b33-15+
InChIKeyXDPRTMXPYSOKOL-ROPCREHHSA-N
XLogP6.58
TPSA119.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.06
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166146838
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
6-chloro-3-[[(1R)-1-(6-methyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]pyridine-2-carboxylic acid
CID 166111289
6-chloro-3-[1-[2-(3-fluoro-4-methylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 174163918
3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
CID 169154911
2-[4-amino-3-(methyliminomethyl)phenyl]-8-[1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethylchromen-4-one
CID 169268917
tert-butyl 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoate
CID 166147066
tert-butyl 6-chloro-3-[[(1R)-1-(2-cyclobutyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate
CID 169268883
2-(3-amino-4-methanimidoylphenyl)-8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-6-methylchromen-4-one
CID 169270717
tert-butyl 6-chloro-3-[[(1R)-1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate
CID 169269872
6-chloro-3-[1-[6-methyl-2-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 166147261
6-chloro-3-[1-(6-methyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid
CID 166111776

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate?
The IUPAC name of tert-butyl 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate (CID 166147067) is tert-butyl 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate is C/N=C/c1cc(-c2cc(=O)c3cc(C)cc(C(C)Nc4ccc(Cl)nc4C(=O)OC(C)(C)C)c3o2)ccc1N.
What is the InChIKey of tert-butyl 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate?
The InChIKey is XDPRTMXPYSOKOL-ROPCREHHSA-N. The full InChI is InChI=1S/C30H31ClN4O4/c1-16-11-20(17(2)34-23-9-10-26(31)35-27(23)29(37)39-30(3,4)5)28-21(12-16)24(36)14-25(38-28)18-7-8-22(32)19(13-18)15-33-6/h7-15,17,34H,32H2,1-6H3/b33-15+.
What are the key properties of tert-butyl 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate?
tert-butyl 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate has a molecular weight of 547.06 g/mol, XLogP of 6.58, 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-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate is sourced from PubChem (CID 166147067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).