2-azabicyclo[2.2.1]heptane;1,3-benzodioxole;1-benzofuran;2H-benzotriazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine

C120H143N29O4S — CID 160577029

About 2-azabicyclo[2.2.1]heptane;1,3-benzodioxole;1-benzofuran;2H-benzotriazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine

2-azabicyclo[2.2.1]heptane;1,3-benzodioxole;1-benzofuran;2H-benzotriazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine (PubChem CID 160577029) has the molecular formula C120H143N29O4S and a molecular weight of 2087.73 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]heptane;1,3-benzodioxole;1-benzofuran;2H-benzotriazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-azabicyclo[2.2.1]heptane;1,3-benzodioxole;1-benzofuran;2H-benzotriazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine
• PubChem CID: 160577029
• Molecular Formula: C120H143N29O4S
• Molecular Weight: 2087.73 g/mol
• Exact Mass: 2086.16
• IUPAC Name: 2-azabicyclo[2.2.1]heptane;1,3-benzodioxole;1-benzofuran;2H-benzotriazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine
• SMILES: C1CC2CC1CN2.c1cc2c(cn1)CCCN2.c1cc2c(nn1)NCCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCO2.c1ccc2n[nH]nc2c1.c1ccc2occc2c1.c1cnc2c(c1)CCCCN2.c1cnc2c(c1)CCCN2.c1cnc2c(c1)CCN2.c1cnc2c(c1)NCCN2.c1cnc2c(c1)OCCN2.c1cnc2c(c1)SCCN2.c1cnc2c(n1)CCCN2.c1ncc2c(n1)NCCC2
• InChI: InChI=1S/C10H12.C9H12N2.C9H11N.2C8H10N2.C8H6O.4C7H9N3.C7H8N2O.C7H8N2S.C7H8N2.C7H6O2.C6H5N3.C6H11N/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-10-9-8(4-1)5-3-7-11-9;1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-7-6-9-5-3-8(7)10-4-1;1-2-4-8-7(3-1)5-6-9-8;1-2-6-3-5-9-10-7(6)8-4-1;1-2-6-4-8-5-10-7(6)9-3-1;2*1-2-6-7(9-3-1)10-5-4-8-6;2*1-2-6-7(8-3-1)9-4-5-10-6;1-2-6-3-5-9-7(6)8-4-1;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;1-2-6-3-5(1)4-7-6/h1-2,5-6H,3-4,7-8H2;3,5,7H,1-2,4,6H2,(H,10,11);1-4,10H,5-7H2;1,3,5H,2,4,6H2,(H,9,10);3,5-6,10H,1-2,4H2;1-6H;3,5H,1-2,4H2,(H,8,10);4-5H,1-3H2,(H,8,9,10);4-5H,1-3H2,(H,9,10);1-3,8H,4-5H2,(H,9,10);2*1-3H,4-5H2,(H,8,9);1-2,4H,3,5H2,(H,8,9);1-4H,5H2;1-4H,(H,7,8,9);5-7H,1-4H2
• InChIKey: RBGZOJIVXOJLPA-UHFFFAOYSA-N
• XLogP: 21.13
• TPSA: 406.36 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 33
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2087.73
LogP ≤ 5	21.13
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.1]heptane;1,3-benzodioxole;1-benzofuran;2H-benzotriazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine?

The IUPAC name of 2-azabicyclo[2.2.1]heptane;1,3-benzodioxole;1-benzofuran;2H-benzotriazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine (CID 160577029) is 2-azabicyclo[2.2.1]heptane;1,3-benzodioxole;1-benzofuran;2H-benzotriazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine.

What is the SMILES notation for 2-azabicyclo[2.2.1]heptane;1,3-benzodioxole;1-benzofuran;2H-benzotriazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine?

The canonical SMILES for 2-azabicyclo[2.2.1]heptane;1,3-benzodioxole;1-benzofuran;2H-benzotriazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine is C1CC2CC1CN2.c1cc2c(cn1)CCCN2.c1cc2c(nn1)NCCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCO2.c1ccc2n[nH]nc2c1.c1ccc2occc2c1.c1cnc2c(c1)CCCCN2.c1cnc2c(c1)CCCN2.c1cnc2c(c1)CCN2.c1cnc2c(c1)NCCN2.c1cnc2c(c1)OCCN2.c1cnc2c(c1)SCCN2.c1cnc2c(n1)CCCN2.c1ncc2c(n1)NCCC2.

What is the InChIKey of 2-azabicyclo[2.2.1]heptane;1,3-benzodioxole;1-benzofuran;2H-benzotriazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine?

The InChIKey is RBGZOJIVXOJLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.C9H12N2.C9H11N.2C8H10N2.C8H6O.4C7H9N3.C7H8N2O.C7H8N2S.C7H8N2.C7H6O2.C6H5N3.C6H11N/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-10-9-8(4-1)5-3-7-11-9;1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-7-6-9-5-3-8(7)10-4-1;1-2-4-8-7(3-1)5-6-9-8;1-2-6-3-5-9-10-7(6)8-4-1;1-2-6-4-8-5-10-7(6)9-3-1;2*1-2-6-7(9-3-1)10-5-4-8-6;2*1-2-6-7(8-3-1)9-4-5-10-6;1-2-6-3-5-9-7(6)8-4-1;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;1-2-6-3-5(1)4-7-6/h1-2,5-6H,3-4,7-8H2;3,5,7H,1-2,4,6H2,(H,10,11);1-4,10H,5-7H2;1,3,5H,2,4,6H2,(H,9,10);3,5-6,10H,1-2,4H2;1-6H;3,5H,1-2,4H2,(H,8,10);4-5H,1-3H2,(H,8,9,10);4-5H,1-3H2,(H,9,10);1-3,8H,4-5H2,(H,9,10);2*1-3H,4-5H2,(H,8,9);1-2,4H,3,5H2,(H,8,9);1-4H,5H2;1-4H,(H,7,8,9);5-7H,1-4H2.

What are the key properties of 2-azabicyclo[2.2.1]heptane;1,3-benzodioxole;1-benzofuran;2H-benzotriazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine?

2-azabicyclo[2.2.1]heptane;1,3-benzodioxole;1-benzofuran;2H-benzotriazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine has a molecular weight of 2087.73 g/mol, XLogP of 21.13, 0 rotatable bonds, 14 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-azabicyclo[2.2.1]heptane;1,3-benzodioxole;1-benzofuran;2H-benzotriazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine is sourced from PubChem (CID 160577029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).