tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate;bis(4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide);4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid

C100H90N18O6 — CID 159091509

About tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate;bis(4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide);4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid

tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate;bis(4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide);4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid (PubChem CID 159091509) has the molecular formula C100H90N18O6 and a molecular weight of 1639.94 g/mol. Its IUPAC name is tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate;bis(4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide);4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate;bis(4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide);4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid
• PubChem CID: 159091509
• Molecular Formula: C100H90N18O6
• Molecular Weight: 1639.94 g/mol
• Exact Mass: 1638.73
• IUPAC Name: tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate;bis(4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide);4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid
• SMILES: Cc1cccc(-c2nc3n(c2-c2ccnc4ccc(C(=O)O)cc24)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccnc4ccc(C(=O)OC(C)(C)C)cc24)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccnc4ccc(C(N)=O)cc24)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccnc4ccc(C(N)=O)cc24)C2CCC3C2)n1
• InChI: InChI=1S/C28H28N4O2.2C24H21N5O.C24H20N4O2/c1-16-6-5-7-23(30-16)24-25(32-19-10-8-17(14-19)26(32)31-24)20-12-13-29-22-11-9-18(15-21(20)22)27(33)34-28(2,3)4;2*1-13-3-2-4-20(27-13)21-22(29-16-7-5-15(11-16)24(29)28-21)17-9-10-26-19-8-6-14(23(25)30)12-18(17)19;1-13-3-2-4-20(26-13)21-22(28-16-7-5-14(11-16)23(28)27-21)17-9-10-25-19-8-6-15(24(29)30)12-18(17)19/h5-7,9,11-13,15,17,19H,8,10,14H2,1-4H3;2*2-4,6,8-10,12,15-16H,5,7,11H2,1H3,(H2,25,30);2-4,6,8-10,12,14,16H,5,7,11H2,1H3,(H,29,30)
• InChIKey: KCCUFMIOHFOSPI-UHFFFAOYSA-N
• XLogP: 20.01
• TPSA: 324.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1639.94
LogP ≤ 5	20.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate;bis(4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide);4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid?

The IUPAC name of tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate;bis(4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide);4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid (CID 159091509) is tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate;bis(4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide);4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid.

What is the SMILES notation for tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate;bis(4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide);4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid?

The canonical SMILES for tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate;bis(4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide);4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid is Cc1cccc(-c2nc3n(c2-c2ccnc4ccc(C(=O)O)cc24)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccnc4ccc(C(=O)OC(C)(C)C)cc24)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccnc4ccc(C(N)=O)cc24)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccnc4ccc(C(N)=O)cc24)C2CCC3C2)n1.

What is the InChIKey of tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate;bis(4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide);4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid?

The InChIKey is KCCUFMIOHFOSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2.2C24H21N5O.C24H20N4O2/c1-16-6-5-7-23(30-16)24-25(32-19-10-8-17(14-19)26(32)31-24)20-12-13-29-22-11-9-18(15-21(20)22)27(33)34-28(2,3)4;2*1-13-3-2-4-20(27-13)21-22(29-16-7-5-15(11-16)24(29)28-21)17-9-10-26-19-8-6-14(23(25)30)12-18(17)19;1-13-3-2-4-20(26-13)21-22(28-16-7-5-14(11-16)23(28)27-21)17-9-10-25-19-8-6-15(24(29)30)12-18(17)19/h5-7,9,11-13,15,17,19H,8,10,14H2,1-4H3;2*2-4,6,8-10,12,15-16H,5,7,11H2,1H3,(H2,25,30);2-4,6,8-10,12,14,16H,5,7,11H2,1H3,(H,29,30).

What are the key properties of tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate;bis(4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide);4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid?

tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate;bis(4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide);4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid has a molecular weight of 1639.94 g/mol, XLogP of 20.01, 12 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate;bis(4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide);4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid is sourced from PubChem (CID 159091509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).