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;4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide

C52H49N9O3 — CID 159536947

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;4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide

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;4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide (PubChem CID 159536947) has the molecular formula C52H49N9O3 and a molecular weight of 848.02 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;4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide.

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;4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide
• PubChem CID: 159536947
• Molecular Formula: C52H49N9O3
• Molecular Weight: 848.02 g/mol
• Exact Mass: 847.40
• 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;4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide
• SMILES: Cc1cccc(-c2nc3n(c2-c2ccnc4ccc(C(=O)OC(C)(C)C)cc24)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccnc4ccc(C(N)=O)cc24)C2CCC3C2)n1
• InChI: InChI=1S/C28H28N4O2.C24H21N5O/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;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/h5-7,9,11-13,15,17,19H,8,10,14H2,1-4H3;2-4,6,8-10,12,15-16H,5,7,11H2,1H3,(H2,25,30)
• InChIKey: MDSDOSZWFMWRJX-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 156.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.02
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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;4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide?

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;4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide (CID 159536947) 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;4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide.

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;4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide?

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;4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide is Cc1cccc(-c2nc3n(c2-c2ccnc4ccc(C(=O)OC(C)(C)C)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;4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide?

The InChIKey is MDSDOSZWFMWRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2.C24H21N5O/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;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/h5-7,9,11-13,15,17,19H,8,10,14H2,1-4H3;2-4,6,8-10,12,15-16H,5,7,11H2,1H3,(H2,25,30).

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;4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide?

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;4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide has a molecular weight of 848.02 g/mol, XLogP of 10.64, 6 rotatable bonds, 1 hydrogen bond donors, and 11 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;4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide is sourced from PubChem (CID 159536947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).