1-[4-[2-amino-10-[6-[4-[5-[4-[2-amino-4-methyl-10-(1-phenylpyrazol-4-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carbonyl]-1H-1,2,4-triazol-3-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone

C51H50N20O3 — CID 129273193

About 1-[4-[2-amino-10-[6-[4-[5-[4-[2-amino-4-methyl-10-(1-phenylpyrazol-4-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carbonyl]-1H-1,2,4-triazol-3-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone

1-[4-[2-amino-10-[6-[4-[5-[4-[2-amino-4-methyl-10-(1-phenylpyrazol-4-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carbonyl]-1H-1,2,4-triazol-3-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 129273193) has the molecular formula C51H50N20O3 and a molecular weight of 991.10 g/mol. Its IUPAC name is 1-[4-[2-amino-10-[6-[4-[5-[4-[2-amino-4-methyl-10-(1-phenylpyrazol-4-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carbonyl]-1H-1,2,4-triazol-3-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[4-[2-amino-10-[6-[4-[5-[4-[2-amino-4-methyl-10-(1-phenylpyrazol-4-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carbonyl]-1H-1,2,4-triazol-3-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone
• PubChem CID: 129273193
• Molecular Formula: C51H50N20O3
• Molecular Weight: 991.10 g/mol
• Exact Mass: 990.44
• IUPAC Name: 1-[4-[2-amino-10-[6-[4-[5-[4-[2-amino-4-methyl-10-(1-phenylpyrazol-4-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carbonyl]-1H-1,2,4-triazol-3-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone
• SMILES: Cc1cn(C2CCN(C(=O)CO)CC2)c2nc3c(-c4ccc(-c5nn(C)cc5-c5n[nH]c(C(=O)N6CCC(n7cc(C)c8c(N)n9ncc(-c%10cnn(-c%11ccccc%11)c%10)c9nc87)CC6)n5)nc4)cnn3c(N)c12
• InChI: InChI=1S/C51H50N20O3/c1-28-23-67(32-11-15-65(16-12-32)39(73)27-72)49-40(28)43(52)70-47(59-49)35(21-56-70)30-9-10-38(54-19-30)42-37(26-64(3)63-42)45-58-46(62-61-45)51(74)66-17-13-33(14-18-66)68-24-29(2)41-44(53)71-48(60-50(41)68)36(22-57-71)31-20-55-69(25-31)34-7-5-4-6-8-34/h4-10,19-26,32-33,72H,11-18,27,52-53H2,1-3H3,(H,58,61,62)
• InChIKey: MLBVVEWORXIZIA-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 273.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.10
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-10-[6-[4-[5-[4-[2-amino-4-methyl-10-(1-phenylpyrazol-4-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carbonyl]-1H-1,2,4-triazol-3-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone?

The IUPAC name of 1-[4-[2-amino-10-[6-[4-[5-[4-[2-amino-4-methyl-10-(1-phenylpyrazol-4-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carbonyl]-1H-1,2,4-triazol-3-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone (CID 129273193) is 1-[4-[2-amino-10-[6-[4-[5-[4-[2-amino-4-methyl-10-(1-phenylpyrazol-4-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carbonyl]-1H-1,2,4-triazol-3-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[4-[2-amino-10-[6-[4-[5-[4-[2-amino-4-methyl-10-(1-phenylpyrazol-4-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carbonyl]-1H-1,2,4-triazol-3-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[4-[2-amino-10-[6-[4-[5-[4-[2-amino-4-methyl-10-(1-phenylpyrazol-4-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carbonyl]-1H-1,2,4-triazol-3-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone is Cc1cn(C2CCN(C(=O)CO)CC2)c2nc3c(-c4ccc(-c5nn(C)cc5-c5n[nH]c(C(=O)N6CCC(n7cc(C)c8c(N)n9ncc(-c%10cnn(-c%11ccccc%11)c%10)c9nc87)CC6)n5)nc4)cnn3c(N)c12.

What is the InChIKey of 1-[4-[2-amino-10-[6-[4-[5-[4-[2-amino-4-methyl-10-(1-phenylpyrazol-4-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carbonyl]-1H-1,2,4-triazol-3-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone?

The InChIKey is MLBVVEWORXIZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50N20O3/c1-28-23-67(32-11-15-65(16-12-32)39(73)27-72)49-40(28)43(52)70-47(59-49)35(21-56-70)30-9-10-38(54-19-30)42-37(26-64(3)63-42)45-58-46(62-61-45)51(74)66-17-13-33(14-18-66)68-24-29(2)41-44(53)71-48(60-50(41)68)36(22-57-71)31-20-55-69(25-31)34-7-5-4-6-8-34/h4-10,19-26,32-33,72H,11-18,27,52-53H2,1-3H3,(H,58,61,62).

What are the key properties of 1-[4-[2-amino-10-[6-[4-[5-[4-[2-amino-4-methyl-10-(1-phenylpyrazol-4-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carbonyl]-1H-1,2,4-triazol-3-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone?

1-[4-[2-amino-10-[6-[4-[5-[4-[2-amino-4-methyl-10-(1-phenylpyrazol-4-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carbonyl]-1H-1,2,4-triazol-3-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 991.10 g/mol, XLogP of 5.20, 9 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-amino-10-[6-[4-[5-[4-[2-amino-4-methyl-10-(1-phenylpyrazol-4-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carbonyl]-1H-1,2,4-triazol-3-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 129273193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).