4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-[3-[4-(dihydroxyamino)oxybutoxycarbonyloxy]propyl]-3-methyl-4-pyridinyl]methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C48H65ClFN5O14 — CID 89046083

About 4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-[3-[4-(dihydroxyamino)oxybutoxycarbonyloxy]propyl]-3-methyl-4-pyridinyl]methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-[3-[4-(dihydroxyamino)oxybutoxycarbonyloxy]propyl]-3-methyl-4-pyridinyl]methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 89046083) has the molecular formula C48H65ClFN5O14 and a molecular weight of 990.52 g/mol. Its IUPAC name is 4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-[3-[4-(dihydroxyamino)oxybutoxycarbonyloxy]propyl]-3-methyl-4-pyridinyl]methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: 4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-[3-[4-(dihydroxyamino)oxybutoxycarbonyloxy]propyl]-3-methyl-4-pyridinyl]methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 89046083
• Molecular Formula: C48H65ClFN5O14
• Molecular Weight: 990.52 g/mol
• Exact Mass: 989.42
• IUPAC Name: 4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-[3-[4-(dihydroxyamino)oxybutoxycarbonyloxy]propyl]-3-methyl-4-pyridinyl]methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: Cc1ccc(F)c(OCCCc2ccc(C3CC4COCC(N4C(=O)OCCCCON(O)O)C3(C)C(=O)N(Cc3ccnc(CCCOC(=O)OCCCCON(O)O)c3C)C3CC3)cc2)c1Cl
• InChI: InChI=1S/C48H65ClFN5O14/c1-32-12-19-40(50)44(43(32)49)64-24-8-10-34-13-15-35(16-14-34)39-28-38-30-63-31-42(53(38)46(57)65-22-4-6-26-68-54(59)60)48(39,3)45(56)52(37-17-18-37)29-36-20-21-51-41(33(36)2)11-9-25-67-47(58)66-23-5-7-27-69-55(61)62/h12-16,19-21,37-39,42,59-62H,4-11,17-18,22-31H2,1-3H3
• InChIKey: RKKTXCWVDPJKLN-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 222.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.52
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	4
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 4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-[3-[4-(dihydroxyamino)oxybutoxycarbonyloxy]propyl]-3-methyl-4-pyridinyl]methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of 4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-[3-[4-(dihydroxyamino)oxybutoxycarbonyloxy]propyl]-3-methyl-4-pyridinyl]methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 89046083) is 4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-[3-[4-(dihydroxyamino)oxybutoxycarbonyloxy]propyl]-3-methyl-4-pyridinyl]methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for 4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-[3-[4-(dihydroxyamino)oxybutoxycarbonyloxy]propyl]-3-methyl-4-pyridinyl]methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for 4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-[3-[4-(dihydroxyamino)oxybutoxycarbonyloxy]propyl]-3-methyl-4-pyridinyl]methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1ccc(F)c(OCCCc2ccc(C3CC4COCC(N4C(=O)OCCCCON(O)O)C3(C)C(=O)N(Cc3ccnc(CCCOC(=O)OCCCCON(O)O)c3C)C3CC3)cc2)c1Cl.

What is the InChIKey of 4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-[3-[4-(dihydroxyamino)oxybutoxycarbonyloxy]propyl]-3-methyl-4-pyridinyl]methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is RKKTXCWVDPJKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H65ClFN5O14/c1-32-12-19-40(50)44(43(32)49)64-24-8-10-34-13-15-35(16-14-34)39-28-38-30-63-31-42(53(38)46(57)65-22-4-6-26-68-54(59)60)48(39,3)45(56)52(37-17-18-37)29-36-20-21-51-41(33(36)2)11-9-25-67-47(58)66-23-5-7-27-69-55(61)62/h12-16,19-21,37-39,42,59-62H,4-11,17-18,22-31H2,1-3H3.

What are the key properties of 4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-[3-[4-(dihydroxyamino)oxybutoxycarbonyloxy]propyl]-3-methyl-4-pyridinyl]methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-[3-[4-(dihydroxyamino)oxybutoxycarbonyloxy]propyl]-3-methyl-4-pyridinyl]methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 990.52 g/mol, XLogP of 8.06, 26 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-[3-[4-(dihydroxyamino)oxybutoxycarbonyloxy]propyl]-3-methyl-4-pyridinyl]methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 89046083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).