2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;deuterium monohydride;4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylic acid;2-[3-[4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;methyl 4-amino-1,7-dimethylindazole-6-carboxylate;methyl 1,7-dimethyl-4-(oxan-4-ylamino)indazole-6-carboxylate;methyl 4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylate

C98H132N16O15 — CID 162061656

About 2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;deuterium monohydride;4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylic acid;2-[3-[4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;methyl 4-amino-1,7-dimethylindazole-6-carboxylate;methyl 1,7-dimethyl-4-(oxan-4-ylamino)indazole-6-carboxylate;methyl 4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylate

2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;deuterium monohydride;4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylic acid;2-[3-[4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;methyl 4-amino-1,7-dimethylindazole-6-carboxylate;methyl 1,7-dimethyl-4-(oxan-4-ylamino)indazole-6-carboxylate;methyl 4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylate (PubChem CID 162061656) has the molecular formula C98H132N16O15 and a molecular weight of 1775.24 g/mol. Its IUPAC name is 2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;deuterium monohydride;4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylic acid;2-[3-[4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;methyl 4-amino-1,7-dimethylindazole-6-carboxylate;methyl 1,7-dimethyl-4-(oxan-4-ylamino)indazole-6-carboxylate;methyl 4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylate.

Molecular Properties

• Compound Name: 2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;deuterium monohydride;4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylic acid;2-[3-[4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;methyl 4-amino-1,7-dimethylindazole-6-carboxylate;methyl 1,7-dimethyl-4-(oxan-4-ylamino)indazole-6-carboxylate;methyl 4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylate
• PubChem CID: 162061656
• Molecular Formula: C98H132N16O15
• Molecular Weight: 1775.24 g/mol
• Exact Mass: 1774.01
• IUPAC Name: 2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;deuterium monohydride;4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylic acid;2-[3-[4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;methyl 4-amino-1,7-dimethylindazole-6-carboxylate;methyl 1,7-dimethyl-4-(oxan-4-ylamino)indazole-6-carboxylate;methyl 4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylate
• SMILES: CC1=CC(C)=C(CN)C(=O)C1.CCN(c1cc(C(=O)CCC2=C(C)C=C(C)CC2=O)c(C)c2c1cnn2C)C1CCOCC1.CCN(c1cc(C(=O)O)c(C)c2c1cnn2C)C1CCOCC1.CCN(c1cc(C(=O)OC)c(C)c2c1cnn2C)C1CCOCC1.COC(=O)c1cc(N)c2cnn(C)c2c1C.COC(=O)c1cc(NC2CCOCC2)c2cnn(C)c2c1C.[H][2H]
• InChI: InChI=1S/C27H35N3O3.C18H25N3O3.C17H23N3O3.C16H21N3O3.C11H13N3O2.C9H13NO.H2/c1-6-30(20-9-11-33-12-10-20)24-15-22(19(4)27-23(24)16-28-29(27)5)25(31)8-7-21-18(3)13-17(2)14-26(21)32;1-5-21(13-6-8-24-9-7-13)16-10-14(18(22)23-4)12(2)17-15(16)11-19-20(17)3;1-4-20(12-5-7-23-8-6-12)15-9-13(17(21)22)11(2)16-14(15)10-18-19(16)3;1-10-12(16(20)21-3)8-14(13-9-17-19(2)15(10)13)18-11-4-6-22-7-5-11;1-6-7(11(15)16-3)4-9(12)8-5-13-14(2)10(6)8;1-6-3-7(2)8(5-10)9(11)4-6;/h13,15-16,20H,6-12,14H2,1-5H3;10-11,13H,5-9H2,1-4H3;9-10,12H,4-8H2,1-3H3,(H,21,22);8-9,11,18H,4-7H2,1-3H3;4-5H,12H2,1-3H3;3H,4-5,10H2,1-2H3;1H/i;;;;;;1+1
• InChIKey: YZXPZNOXXFWCNF-KTTJZPQESA-N
• XLogP: 15.28
• TPSA: 367.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1775.24
LogP ≤ 5	15.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;deuterium monohydride;4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylic acid;2-[3-[4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;methyl 4-amino-1,7-dimethylindazole-6-carboxylate;methyl 1,7-dimethyl-4-(oxan-4-ylamino)indazole-6-carboxylate;methyl 4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylate?

The IUPAC name of 2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;deuterium monohydride;4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylic acid;2-[3-[4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;methyl 4-amino-1,7-dimethylindazole-6-carboxylate;methyl 1,7-dimethyl-4-(oxan-4-ylamino)indazole-6-carboxylate;methyl 4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylate (CID 162061656) is 2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;deuterium monohydride;4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylic acid;2-[3-[4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;methyl 4-amino-1,7-dimethylindazole-6-carboxylate;methyl 1,7-dimethyl-4-(oxan-4-ylamino)indazole-6-carboxylate;methyl 4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylate.

What is the SMILES notation for 2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;deuterium monohydride;4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylic acid;2-[3-[4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;methyl 4-amino-1,7-dimethylindazole-6-carboxylate;methyl 1,7-dimethyl-4-(oxan-4-ylamino)indazole-6-carboxylate;methyl 4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylate?

The canonical SMILES for 2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;deuterium monohydride;4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylic acid;2-[3-[4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;methyl 4-amino-1,7-dimethylindazole-6-carboxylate;methyl 1,7-dimethyl-4-(oxan-4-ylamino)indazole-6-carboxylate;methyl 4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylate is CC1=CC(C)=C(CN)C(=O)C1.CCN(c1cc(C(=O)CCC2=C(C)C=C(C)CC2=O)c(C)c2c1cnn2C)C1CCOCC1.CCN(c1cc(C(=O)O)c(C)c2c1cnn2C)C1CCOCC1.CCN(c1cc(C(=O)OC)c(C)c2c1cnn2C)C1CCOCC1.COC(=O)c1cc(N)c2cnn(C)c2c1C.COC(=O)c1cc(NC2CCOCC2)c2cnn(C)c2c1C.[H][2H].

What is the InChIKey of 2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;deuterium monohydride;4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylic acid;2-[3-[4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;methyl 4-amino-1,7-dimethylindazole-6-carboxylate;methyl 1,7-dimethyl-4-(oxan-4-ylamino)indazole-6-carboxylate;methyl 4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylate?

The InChIKey is YZXPZNOXXFWCNF-KTTJZPQESA-N. The full InChI is InChI=1S/C27H35N3O3.C18H25N3O3.C17H23N3O3.C16H21N3O3.C11H13N3O2.C9H13NO.H2/c1-6-30(20-9-11-33-12-10-20)24-15-22(19(4)27-23(24)16-28-29(27)5)25(31)8-7-21-18(3)13-17(2)14-26(21)32;1-5-21(13-6-8-24-9-7-13)16-10-14(18(22)23-4)12(2)17-15(16)11-19-20(17)3;1-4-20(12-5-7-23-8-6-12)15-9-13(17(21)22)11(2)16-14(15)10-18-19(16)3;1-10-12(16(20)21-3)8-14(13-9-17-19(2)15(10)13)18-11-4-6-22-7-5-11;1-6-7(11(15)16-3)4-9(12)8-5-13-14(2)10(6)8;1-6-3-7(2)8(5-10)9(11)4-6;/h13,15-16,20H,6-12,14H2,1-5H3;10-11,13H,5-9H2,1-4H3;9-10,12H,4-8H2,1-3H3,(H,21,22);8-9,11,18H,4-7H2,1-3H3;4-5H,12H2,1-3H3;3H,4-5,10H2,1-2H3;1H/i;;;;;;1+1.

What are the key properties of 2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;deuterium monohydride;4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylic acid;2-[3-[4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;methyl 4-amino-1,7-dimethylindazole-6-carboxylate;methyl 1,7-dimethyl-4-(oxan-4-ylamino)indazole-6-carboxylate;methyl 4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylate?

2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;deuterium monohydride;4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylic acid;2-[3-[4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;methyl 4-amino-1,7-dimethylindazole-6-carboxylate;methyl 1,7-dimethyl-4-(oxan-4-ylamino)indazole-6-carboxylate;methyl 4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylate has a molecular weight of 1775.24 g/mol, XLogP of 15.28, 20 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;deuterium monohydride;4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylic acid;2-[3-[4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;methyl 4-amino-1,7-dimethylindazole-6-carboxylate;methyl 1,7-dimethyl-4-(oxan-4-ylamino)indazole-6-carboxylate;methyl 4-[ethyl(oxan-4-yl)amino]-1,7-dimethylindazole-6-carboxylate is sourced from PubChem (CID 162061656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).