amino 8-[4-[[7-(cyclohexylamino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]phenyl]octanoate;8-[4-[[7-(cyclohexylamino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]phenyl]-1-(oxan-2-yl)octan-1-one;methane;nitroxyl;hydrochloride

C63H93ClN12O6 — CID 159221372

About amino 8-[4-[[7-(cyclohexylamino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]phenyl]octanoate;8-[4-[[7-(cyclohexylamino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]phenyl]-1-(oxan-2-yl)octan-1-one;methane;nitroxyl;hydrochloride

amino 8-[4-[[7-(cyclohexylamino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]phenyl]octanoate;8-[4-[[7-(cyclohexylamino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]phenyl]-1-(oxan-2-yl)octan-1-one;methane;nitroxyl;hydrochloride (PubChem CID 159221372) has the molecular formula C63H93ClN12O6 and a molecular weight of 1149.97 g/mol. Its IUPAC name is amino 8-[4-[[7-(cyclohexylamino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]phenyl]octanoate;8-[4-[[7-(cyclohexylamino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]phenyl]-1-(oxan-2-yl)octan-1-one;methane;nitroxyl;hydrochloride.

Molecular Properties

• Compound Name: amino 8-[4-[[7-(cyclohexylamino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]phenyl]octanoate;8-[4-[[7-(cyclohexylamino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]phenyl]-1-(oxan-2-yl)octan-1-one;methane;nitroxyl;hydrochloride
• PubChem CID: 159221372
• Molecular Formula: C63H93ClN12O6
• Molecular Weight: 1149.97 g/mol
• Exact Mass: 1148.70
• IUPAC Name: amino 8-[4-[[7-(cyclohexylamino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]phenyl]octanoate;8-[4-[[7-(cyclohexylamino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]phenyl]-1-(oxan-2-yl)octan-1-one;methane;nitroxyl;hydrochloride
• SMILES: C.Cl.N=O.NOC(=O)CCCCCCCc1ccc(Nc2cc(NC3CCCCC3)c3[nH]cnc3n2)cc1.O=C(CCCCCCCc1ccc(Nc2cc(NC3CCCCC3)c3ncn(C4CCCCO4)c3n2)cc1)C1CCCCO1
• InChI: InChI=1S/C36H51N5O3.C26H36N6O2.CH4.ClH.HNO/c42-31(32-17-9-11-23-43-32)16-8-3-1-2-5-13-27-19-21-29(22-20-27)39-33-25-30(38-28-14-6-4-7-15-28)35-36(40-33)41(26-37-35)34-18-10-12-24-44-34;27-34-24(33)12-8-3-1-2-5-9-19-13-15-21(16-14-19)31-23-17-22(25-26(32-23)29-18-28-25)30-20-10-6-4-7-11-20;;;1-2/h19-22,25-26,28,32,34H,1-18,23-24H2,(H2,38,39,40);13-18,20H,1-12,27H2,(H3,28,29,30,31,32);1H4;1H;1H
• InChIKey: MCPPCYVKGXZJJN-UHFFFAOYSA-N
• XLogP: 15.78
• TPSA: 249.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1149.97
LogP ≤ 5	15.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino 8-[4-[[7-(cyclohexylamino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]phenyl]octanoate;8-[4-[[7-(cyclohexylamino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]phenyl]-1-(oxan-2-yl)octan-1-one;methane;nitroxyl;hydrochloride?

The IUPAC name of amino 8-[4-[[7-(cyclohexylamino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]phenyl]octanoate;8-[4-[[7-(cyclohexylamino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]phenyl]-1-(oxan-2-yl)octan-1-one;methane;nitroxyl;hydrochloride (CID 159221372) is amino 8-[4-[[7-(cyclohexylamino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]phenyl]octanoate;8-[4-[[7-(cyclohexylamino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]phenyl]-1-(oxan-2-yl)octan-1-one;methane;nitroxyl;hydrochloride.

What is the SMILES notation for amino 8-[4-[[7-(cyclohexylamino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]phenyl]octanoate;8-[4-[[7-(cyclohexylamino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]phenyl]-1-(oxan-2-yl)octan-1-one;methane;nitroxyl;hydrochloride?

The canonical SMILES for amino 8-[4-[[7-(cyclohexylamino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]phenyl]octanoate;8-[4-[[7-(cyclohexylamino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]phenyl]-1-(oxan-2-yl)octan-1-one;methane;nitroxyl;hydrochloride is C.Cl.N=O.NOC(=O)CCCCCCCc1ccc(Nc2cc(NC3CCCCC3)c3[nH]cnc3n2)cc1.O=C(CCCCCCCc1ccc(Nc2cc(NC3CCCCC3)c3ncn(C4CCCCO4)c3n2)cc1)C1CCCCO1.

What is the InChIKey of amino 8-[4-[[7-(cyclohexylamino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]phenyl]octanoate;8-[4-[[7-(cyclohexylamino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]phenyl]-1-(oxan-2-yl)octan-1-one;methane;nitroxyl;hydrochloride?

The InChIKey is MCPPCYVKGXZJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N5O3.C26H36N6O2.CH4.ClH.HNO/c42-31(32-17-9-11-23-43-32)16-8-3-1-2-5-13-27-19-21-29(22-20-27)39-33-25-30(38-28-14-6-4-7-15-28)35-36(40-33)41(26-37-35)34-18-10-12-24-44-34;27-34-24(33)12-8-3-1-2-5-9-19-13-15-21(16-14-19)31-23-17-22(25-26(32-23)29-18-28-25)30-20-10-6-4-7-11-20;;;1-2/h19-22,25-26,28,32,34H,1-18,23-24H2,(H2,38,39,40);13-18,20H,1-12,27H2,(H3,28,29,30,31,32);1H4;1H;1H.

What are the key properties of amino 8-[4-[[7-(cyclohexylamino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]phenyl]octanoate;8-[4-[[7-(cyclohexylamino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]phenyl]-1-(oxan-2-yl)octan-1-one;methane;nitroxyl;hydrochloride?

amino 8-[4-[[7-(cyclohexylamino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]phenyl]octanoate;8-[4-[[7-(cyclohexylamino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]phenyl]-1-(oxan-2-yl)octan-1-one;methane;nitroxyl;hydrochloride has a molecular weight of 1149.97 g/mol, XLogP of 15.78, 26 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for amino 8-[4-[[7-(cyclohexylamino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]phenyl]octanoate;8-[4-[[7-(cyclohexylamino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]phenyl]-1-(oxan-2-yl)octan-1-one;methane;nitroxyl;hydrochloride is sourced from PubChem (CID 159221372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).