2H-benzotriazol-5-yl-[(2S,6R)-9-(6-chloro-4-ethoxyquinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen

C27H29ClN6O3 — CID 159971741

About 2H-benzotriazol-5-yl-[(2S,6R)-9-(6-chloro-4-ethoxyquinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen

2H-benzotriazol-5-yl-[(2S,6R)-9-(6-chloro-4-ethoxyquinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen (PubChem CID 159971741) has the molecular formula C27H29ClN6O3 and a molecular weight of 521.02 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[(2S,6R)-9-(6-chloro-4-ethoxyquinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen.

Molecular Properties

• Compound Name: 2H-benzotriazol-5-yl-[(2S,6R)-9-(6-chloro-4-ethoxyquinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen
• PubChem CID: 159971741
• Molecular Formula: C27H29ClN6O3
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.20
• IUPAC Name: 2H-benzotriazol-5-yl-[(2S,6R)-9-(6-chloro-4-ethoxyquinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen
• SMILES: CCOc1cc(C(=O)N2CC3C(C2)[C@@H]2CN(C(=O)c4ccc5n[nH]nc5c4)C[C@H]32)nc2ccc(Cl)cc12.[H][H].[H][H]
• InChI: InChI=1S/C27H25ClN6O3.2H2/c1-2-37-25-9-24(29-21-6-4-15(28)8-16(21)25)27(36)34-12-19-17-10-33(11-18(17)20(19)13-34)26(35)14-3-5-22-23(7-14)31-32-30-22;;/h3-9,17-20H,2,10-13H2,1H3,(H,30,31,32);2*1H/t17-,18+,19?,20?
• InChIKey: OEQDAZTZPBIPMC-VQQMUXGUSA-N
• XLogP: 4.14
• TPSA: 104.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[(2S,6R)-9-(6-chloro-4-ethoxyquinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen?

The IUPAC name of 2H-benzotriazol-5-yl-[(2S,6R)-9-(6-chloro-4-ethoxyquinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen (CID 159971741) is 2H-benzotriazol-5-yl-[(2S,6R)-9-(6-chloro-4-ethoxyquinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen.

What is the SMILES notation for 2H-benzotriazol-5-yl-[(2S,6R)-9-(6-chloro-4-ethoxyquinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen?

The canonical SMILES for 2H-benzotriazol-5-yl-[(2S,6R)-9-(6-chloro-4-ethoxyquinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen is CCOc1cc(C(=O)N2CC3C(C2)[C@@H]2CN(C(=O)c4ccc5n[nH]nc5c4)C[C@H]32)nc2ccc(Cl)cc12.[H][H].[H][H].

What is the InChIKey of 2H-benzotriazol-5-yl-[(2S,6R)-9-(6-chloro-4-ethoxyquinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen?

The InChIKey is OEQDAZTZPBIPMC-VQQMUXGUSA-N. The full InChI is InChI=1S/C27H25ClN6O3.2H2/c1-2-37-25-9-24(29-21-6-4-15(28)8-16(21)25)27(36)34-12-19-17-10-33(11-18(17)20(19)13-34)26(35)14-3-5-22-23(7-14)31-32-30-22;;/h3-9,17-20H,2,10-13H2,1H3,(H,30,31,32);2*1H/t17-,18+,19?,20?;;.

What are the key properties of 2H-benzotriazol-5-yl-[(2S,6R)-9-(6-chloro-4-ethoxyquinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen?

2H-benzotriazol-5-yl-[(2S,6R)-9-(6-chloro-4-ethoxyquinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen has a molecular weight of 521.02 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2H-benzotriazol-5-yl-[(2S,6R)-9-(6-chloro-4-ethoxyquinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen is sourced from PubChem (CID 159971741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).