6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 2,5-dichloropyridine-3-carboxylate;trichloromethyl carbonochloridate

C47H42Cl8N6O12 — CID 159108148

IUPAC6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 2,5-dichloropyridine-3-carboxylate;trichloromethyl carbonochloridate
SMILESCOC(=O)c1cc(Cl)cnc1Cl.COC(=O)c1cc(Cl)cnc1NCc1ccc(OC)cc1.COc1ccc(CN)cc1.COc1ccc(Cn2c(=O)oc(=O)c3cc(Cl)cnc32)cc1.O=C(Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C15H11ClN2O4.C15H15ClN2O3.C8H11NO.C7H5Cl2NO2.C2Cl4O2/c1-21-11-4-2-9(3-5-11)8-18-13-12(6-10(16)7-17-13)14(19)22-15(18)20;1-20-12-5-3-10(4-6-12)8-17-14-13(15(19)21-2)7-11(16)9-18-14;1-10-8-4-2-7(6-9)3-5-8;1-12-7(11)5-2-4(8)3-10-6(5)9;3-1(7)8-2(4,5)6/h2-7H,8H2,1H3;3-7,9H,8H2,1-2H3,(H,17,18);2-5H,6,9H2,1H3;2-3H,1H3;
InChIKeyKEDNTINEJAIKBK-UHFFFAOYSA-N
MW1166.51 g/mol
LogP11.22
Rot. Bonds11

About 6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 2,5-dichloropyridine-3-carboxylate;trichloromethyl carbonochloridate

6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 2,5-dichloropyridine-3-carboxylate;trichloromethyl carbonochloridate (PubChem CID 159108148) has the molecular formula C47H42Cl8N6O12 and a molecular weight of 1166.51 g/mol. Its IUPAC name is 6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 2,5-dichloropyridine-3-carboxylate;trichloromethyl carbonochloridate.

Molecular Properties

Compound Name6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 2,5-dichloropyridine-3-carboxylate;trichloromethyl carbonochloridate
PubChem CID159108148
Molecular FormulaC47H42Cl8N6O12
Molecular Weight1166.51 g/mol
Exact Mass1162.04
IUPAC Name6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 2,5-dichloropyridine-3-carboxylate;trichloromethyl carbonochloridate
SMILESCOC(=O)c1cc(Cl)cnc1Cl.COC(=O)c1cc(Cl)cnc1NCc1ccc(OC)cc1.COc1ccc(CN)cc1.COc1ccc(Cn2c(=O)oc(=O)c3cc(Cl)cnc32)cc1.O=C(Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C15H11ClN2O4.C15H15ClN2O3.C8H11NO.C7H5Cl2NO2.C2Cl4O2/c1-21-11-4-2-9(3-5-11)8-18-13-12(6-10(16)7-17-13)14(19)22-15(18)20;1-20-12-5-3-10(4-6-12)8-17-14-13(15(19)21-2)7-11(16)9-18-14;1-10-8-4-2-7(6-9)3-5-8;1-12-7(11)5-2-4(8)3-10-6(5)9;3-1(7)8-2(4,5)6/h2-7H,8H2,1H3;3-7,9H,8H2,1-2H3,(H,17,18);2-5H,6,9H2,1H3;2-3H,1H3;
InChIKeyKEDNTINEJAIKBK-UHFFFAOYSA-N
XLogP11.22
TPSA235.52 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001166.51
LogP ≤ 511.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 2,5-dichloropyridine-3-carboxylate;trichloromethyl carbonochloridate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-Benzyl-piperidin-4-yl)-5-chloro-2-(4-methoxy-benzylamino)-nicotinamide
CID 44403506
Ethyl 5-chloro-6-(4-{[(4-methoxybenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 54579997
5-chloro-N-[(2,4-difluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
CID 11628368
5-chloro-N-[(4-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
CID 11635346
5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
CID 59427419
5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
CID 59427580
5-chloro-N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
CID 59427709
5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
CID 59427768
2,5-dichloro-N-(3-fluoro-4-{[3-(4-methoxybenzyl)-2-oxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-5-yl]oxy}phenyl)nicotinamide
CID 86668354
5-chloro-N-[(3-chlorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
CID 11628352
5-chloro-N-[(3,5-dichlorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
CID 11664400
5-chloro-N-[(2,4-dichlorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
CID 11671635

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 2,5-dichloropyridine-3-carboxylate;trichloromethyl carbonochloridate?
The IUPAC name of 6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 2,5-dichloropyridine-3-carboxylate;trichloromethyl carbonochloridate (CID 159108148) is 6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 2,5-dichloropyridine-3-carboxylate;trichloromethyl carbonochloridate.
What is the SMILES notation for 6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 2,5-dichloropyridine-3-carboxylate;trichloromethyl carbonochloridate?
The canonical SMILES for 6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 2,5-dichloropyridine-3-carboxylate;trichloromethyl carbonochloridate is COC(=O)c1cc(Cl)cnc1Cl.COC(=O)c1cc(Cl)cnc1NCc1ccc(OC)cc1.COc1ccc(CN)cc1.COc1ccc(Cn2c(=O)oc(=O)c3cc(Cl)cnc32)cc1.O=C(Cl)OC(Cl)(Cl)Cl.
What is the InChIKey of 6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 2,5-dichloropyridine-3-carboxylate;trichloromethyl carbonochloridate?
The InChIKey is KEDNTINEJAIKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O4.C15H15ClN2O3.C8H11NO.C7H5Cl2NO2.C2Cl4O2/c1-21-11-4-2-9(3-5-11)8-18-13-12(6-10(16)7-17-13)14(19)22-15(18)20;1-20-12-5-3-10(4-6-12)8-17-14-13(15(19)21-2)7-11(16)9-18-14;1-10-8-4-2-7(6-9)3-5-8;1-12-7(11)5-2-4(8)3-10-6(5)9;3-1(7)8-2(4,5)6/h2-7H,8H2,1H3;3-7,9H,8H2,1-2H3,(H,17,18);2-5H,6,9H2,1H3;2-3H,1H3;.
What are the key properties of 6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 2,5-dichloropyridine-3-carboxylate;trichloromethyl carbonochloridate?
6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 2,5-dichloropyridine-3-carboxylate;trichloromethyl carbonochloridate has a molecular weight of 1166.51 g/mol, XLogP of 11.22, 11 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 2,5-dichloropyridine-3-carboxylate;trichloromethyl carbonochloridate is sourced from PubChem (CID 159108148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).