6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carboxylic acid;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;methane;methyl 6-[(4-methoxycarbonyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxylate

C₅₆H₆₄N₁₀O₇ — CID 160671400

About 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carboxylic acid;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;methane;methyl 6-[(4-methoxycarbonyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxylate

6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carboxylic acid;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;methane;methyl 6-[(4-methoxycarbonyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxylate (PubChem CID 160671400) has the molecular formula C₅₆H₆₄N₁₀O₇ and a molecular weight of 989.19 g/mol. Its IUPAC name is 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carboxylic acid;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;methane;methyl 6-[(4-methoxycarbonyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxylate.

Molecular Properties

• Compound Name: 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carboxylic acid;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;methane;methyl 6-[(4-methoxycarbonyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxylate
• PubChem CID: 160671400
• Molecular Formula: C₅₆H₆₄N₁₀O₇
• Molecular Weight: 989.19 g/mol
• Exact Mass: 988.50
• IUPAC Name: 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carboxylic acid;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;methane;methyl 6-[(4-methoxycarbonyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxylate
• SMILES: C.C.COC(=O)c1ccnc(Cc2cc(C(=O)OC)c3ncc(C)cc3c2)c1.Cc1cc(N)nc(C)c1CN.Cc1cnc2c(C(=O)O)cc(Cc3cc(C(=O)NCc4c(C)cc(N)nc4C)ccn3)cc2c1
• InChI: InChI=1S/C26H25N5O3.C20H18N2O4.C8H13N3.2CH4/c1-14-6-19-8-17(10-21(26(33)34)24(19)29-12-14)9-20-11-18(4-5-28-20)25(32)30-13-22-15(2)7-23(27)31-16(22)3;1-12-6-15-7-13(9-17(20(24)26-3)18(15)22-11-12)8-16-10-14(4-5-21-16)19(23)25-2;1-5-3-8(10)11-6(2)7(5)4-9;;/h4-8,10-12H,9,13H2,1-3H3,(H2,27,31)(H,30,32)(H,33,34);4-7,9-11H,8H2,1-3H3;3H,4,9H2,1-2H3,(H2,10,11);2*1H4
• InChIKey: RMYXZYYYAIOGSF-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 274.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.19
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carboxylic acid;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;methane;methyl 6-[(4-methoxycarbonyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxylate?

The IUPAC name of 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carboxylic acid;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;methane;methyl 6-[(4-methoxycarbonyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxylate (CID 160671400) is 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carboxylic acid;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;methane;methyl 6-[(4-methoxycarbonyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxylate.

What is the SMILES notation for 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carboxylic acid;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;methane;methyl 6-[(4-methoxycarbonyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxylate?

The canonical SMILES for 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carboxylic acid;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;methane;methyl 6-[(4-methoxycarbonyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxylate is C.C.COC(=O)c1ccnc(Cc2cc(C(=O)OC)c3ncc(C)cc3c2)c1.Cc1cc(N)nc(C)c1CN.Cc1cnc2c(C(=O)O)cc(Cc3cc(C(=O)NCc4c(C)cc(N)nc4C)ccn3)cc2c1.

What is the InChIKey of 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carboxylic acid;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;methane;methyl 6-[(4-methoxycarbonyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxylate?

The InChIKey is RMYXZYYYAIOGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3.C20H18N2O4.C8H13N3.2CH4/c1-14-6-19-8-17(10-21(26(33)34)24(19)29-12-14)9-20-11-18(4-5-28-20)25(32)30-13-22-15(2)7-23(27)31-16(22)3;1-12-6-15-7-13(9-17(20(24)26-3)18(15)22-11-12)8-16-10-14(4-5-21-16)19(23)25-2;1-5-3-8(10)11-6(2)7(5)4-9;;/h4-8,10-12H,9,13H2,1-3H3,(H2,27,31)(H,30,32)(H,33,34);4-7,9-11H,8H2,1-3H3;3H,4,9H2,1-2H3,(H2,10,11);2*1H4.

What are the key properties of 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carboxylic acid;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;methane;methyl 6-[(4-methoxycarbonyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxylate?

6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carboxylic acid;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;methane;methyl 6-[(4-methoxycarbonyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxylate has a molecular weight of 989.19 g/mol, XLogP of 8.87, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carboxylic acid;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;methane;methyl 6-[(4-methoxycarbonyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxylate is sourced from PubChem (CID 160671400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160671400 — identifiers, structure, computed properties (public domain)

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