2-azabicyclo[2.2.1]heptane;2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-[(1S,4R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;deuterium monohydride;5-[2,6-dichloro-4-(6-chloro-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxybenzoic acid

C90H76Cl12N16O21 — CID 159479825

IUPAC2-azabicyclo[2.2.1]heptane;2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-[(1S,4R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;deuterium monohydride;5-[2,6-dichloro-4-(6-chloro-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxybenzoic acid
SMILESC1CC2CC1CN2.COc1ccc(Oc2c(Cl)cc(-n3nc(Cl)c(=O)[nH]c3=O)cc2Cl)cc1C(=O)N1CC2CCC1C2.COc1ccc(Oc2c(Cl)cc(-n3nc(Cl)c(=O)[nH]c3=O)cc2Cl)cc1C(=O)O.O=C(c1cc(Oc2c(Cl)cc(-n3nc(Cl)c(=O)[nH]c3=O)cc2Cl)ccc1O)N1C[C@@H]2CC[C@H]1C2.O=C(c1cc(Oc2c(Cl)cc(-n3nc(Cl)c(=O)[nH]c3=O)cc2Cl)ccc1O)N1C[C@H]2CC[C@@H]1C2.[H][2H]
InChIInChI=1S/C23H19Cl3N4O5.2C22H17Cl3N4O5.C17H10Cl3N3O6.C6H11N.H2/c1-34-18-5-4-14(9-15(18)22(32)29-10-11-2-3-12(29)6-11)35-19-16(24)7-13(8-17(19)25)30-23(33)27-21(31)20(26)28-30;2*23-15-6-12(29-22(33)26-20(31)19(25)27-29)7-16(24)18(15)34-13-3-4-17(30)14(8-13)21(32)28-9-10-1-2-11(28)5-10;1-28-12-3-2-8(6-9(12)16(25)26)29-13-10(18)4-7(5-11(13)19)23-17(27)21-15(24)14(20)22-23;1-2-6-3-5(1)4-7-6;/h4-5,7-9,11-12H,2-3,6,10H2,1H3,(H,27,31,33);2*3-4,6-8,10-11,30H,1-2,5,9H2,(H,26,31,33);2-6H,1H3,(H,25,26)(H,21,24,27);5-7H,1-4H2;1H/t;2*10-,11+;;;/m.10.../s1/i;;;;;1+1
InChIKeyLWVZKRBAJUJXDS-BONVUWBJSA-N
MW2144.13 g/mol
LogP16.70
Rot. Bonds18

About 2-azabicyclo[2.2.1]heptane;2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-[(1S,4R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;deuterium monohydride;5-[2,6-dichloro-4-(6-chloro-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxybenzoic acid

2-azabicyclo[2.2.1]heptane;2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-[(1S,4R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;deuterium monohydride;5-[2,6-dichloro-4-(6-chloro-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxybenzoic acid (PubChem CID 159479825) has the molecular formula C90H76Cl12N16O21 and a molecular weight of 2144.13 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]heptane;2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-[(1S,4R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;deuterium monohydride;5-[2,6-dichloro-4-(6-chloro-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxybenzoic acid.

Molecular Properties

Compound Name2-azabicyclo[2.2.1]heptane;2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-[(1S,4R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;deuterium monohydride;5-[2,6-dichloro-4-(6-chloro-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxybenzoic acid
PubChem CID159479825
Molecular FormulaC90H76Cl12N16O21
Molecular Weight2144.13 g/mol
Exact Mass2137.17
IUPAC Name2-azabicyclo[2.2.1]heptane;2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-[(1S,4R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;deuterium monohydride;5-[2,6-dichloro-4-(6-chloro-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxybenzoic acid
SMILESC1CC2CC1CN2.COc1ccc(Oc2c(Cl)cc(-n3nc(Cl)c(=O)[nH]c3=O)cc2Cl)cc1C(=O)N1CC2CCC1C2.COc1ccc(Oc2c(Cl)cc(-n3nc(Cl)c(=O)[nH]c3=O)cc2Cl)cc1C(=O)O.O=C(c1cc(Oc2c(Cl)cc(-n3nc(Cl)c(=O)[nH]c3=O)cc2Cl)ccc1O)N1C[C@@H]2CC[C@H]1C2.O=C(c1cc(Oc2c(Cl)cc(-n3nc(Cl)c(=O)[nH]c3=O)cc2Cl)ccc1O)N1C[C@H]2CC[C@@H]1C2.[H][2H]
InChIInChI=1S/C23H19Cl3N4O5.2C22H17Cl3N4O5.C17H10Cl3N3O6.C6H11N.H2/c1-34-18-5-4-14(9-15(18)22(32)29-10-11-2-3-12(29)6-11)35-19-16(24)7-13(8-17(19)25)30-23(33)27-21(31)20(26)28-30;2*23-15-6-12(29-22(33)26-20(31)19(25)27-29)7-16(24)18(15)34-13-3-4-17(30)14(8-13)21(32)28-9-10-1-2-11(28)5-10;1-28-12-3-2-8(6-9(12)16(25)26)29-13-10(18)4-7(5-11(13)19)23-17(27)21-15(24)14(20)22-23;1-2-6-3-5(1)4-7-6;/h4-5,7-9,11-12H,2-3,6,10H2,1H3,(H,27,31,33);2*3-4,6-8,10-11,30H,1-2,5,9H2,(H,26,31,33);2-6H,1H3,(H,25,26)(H,21,24,27);5-7H,1-4H2;1H/t;2*10-,11+;;;/m.10.../s1/i;;;;;1+1
InChIKeyLWVZKRBAJUJXDS-BONVUWBJSA-N
XLogP16.70
TPSA477.10 Ų
H-Bond Donors8
H-Bond Acceptors29
Rotatable Bonds18
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002144.13
LogP ≤ 516.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1029

Analyze 2-azabicyclo[2.2.1]heptane;2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-[(1S,4R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;deuterium monohydride;5-[2,6-dichloro-4-(6-chloro-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.1]heptane;2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-[(1S,4R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;deuterium monohydride;5-[2,6-dichloro-4-(6-chloro-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxybenzoic acid?
The IUPAC name of 2-azabicyclo[2.2.1]heptane;2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-[(1S,4R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;deuterium monohydride;5-[2,6-dichloro-4-(6-chloro-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxybenzoic acid (CID 159479825) is 2-azabicyclo[2.2.1]heptane;2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-[(1S,4R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;deuterium monohydride;5-[2,6-dichloro-4-(6-chloro-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxybenzoic acid.
What is the SMILES notation for 2-azabicyclo[2.2.1]heptane;2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-[(1S,4R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;deuterium monohydride;5-[2,6-dichloro-4-(6-chloro-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxybenzoic acid?
The canonical SMILES for 2-azabicyclo[2.2.1]heptane;2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-[(1S,4R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;deuterium monohydride;5-[2,6-dichloro-4-(6-chloro-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxybenzoic acid is C1CC2CC1CN2.COc1ccc(Oc2c(Cl)cc(-n3nc(Cl)c(=O)[nH]c3=O)cc2Cl)cc1C(=O)N1CC2CCC1C2.COc1ccc(Oc2c(Cl)cc(-n3nc(Cl)c(=O)[nH]c3=O)cc2Cl)cc1C(=O)O.O=C(c1cc(Oc2c(Cl)cc(-n3nc(Cl)c(=O)[nH]c3=O)cc2Cl)ccc1O)N1C[C@@H]2CC[C@H]1C2.O=C(c1cc(Oc2c(Cl)cc(-n3nc(Cl)c(=O)[nH]c3=O)cc2Cl)ccc1O)N1C[C@H]2CC[C@@H]1C2.[H][2H].
What is the InChIKey of 2-azabicyclo[2.2.1]heptane;2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-[(1S,4R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;deuterium monohydride;5-[2,6-dichloro-4-(6-chloro-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxybenzoic acid?
The InChIKey is LWVZKRBAJUJXDS-BONVUWBJSA-N. The full InChI is InChI=1S/C23H19Cl3N4O5.2C22H17Cl3N4O5.C17H10Cl3N3O6.C6H11N.H2/c1-34-18-5-4-14(9-15(18)22(32)29-10-11-2-3-12(29)6-11)35-19-16(24)7-13(8-17(19)25)30-23(33)27-21(31)20(26)28-30;2*23-15-6-12(29-22(33)26-20(31)19(25)27-29)7-16(24)18(15)34-13-3-4-17(30)14(8-13)21(32)28-9-10-1-2-11(28)5-10;1-28-12-3-2-8(6-9(12)16(25)26)29-13-10(18)4-7(5-11(13)19)23-17(27)21-15(24)14(20)22-23;1-2-6-3-5(1)4-7-6;/h4-5,7-9,11-12H,2-3,6,10H2,1H3,(H,27,31,33);2*3-4,6-8,10-11,30H,1-2,5,9H2,(H,26,31,33);2-6H,1H3,(H,25,26)(H,21,24,27);5-7H,1-4H2;1H/t;2*10-,11+;;;/m.10.../s1/i;;;;;1+1.
What are the key properties of 2-azabicyclo[2.2.1]heptane;2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-[(1S,4R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;deuterium monohydride;5-[2,6-dichloro-4-(6-chloro-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxybenzoic acid?
2-azabicyclo[2.2.1]heptane;2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-[(1S,4R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;deuterium monohydride;5-[2,6-dichloro-4-(6-chloro-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxybenzoic acid has a molecular weight of 2144.13 g/mol, XLogP of 16.70, 18 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.1]heptane;2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-[(1S,4R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;2-[4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione;deuterium monohydride;5-[2,6-dichloro-4-(6-chloro-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxybenzoic acid is sourced from PubChem (CID 159479825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).