N-[4-[[2-methoxy-5-(6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]phenyl]-N-oxidohydroxylamine

C32H30N3O5- — CID 163132941

About N-[4-[[2-methoxy-5-(6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]phenyl]-N-oxidohydroxylamine

N-[4-[[2-methoxy-5-(6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]phenyl]-N-oxidohydroxylamine (PubChem CID 163132941) has the molecular formula C32H30N3O5- and a molecular weight of 536.61 g/mol. Its IUPAC name is N-[4-[[2-methoxy-5-(6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]phenyl]-N-oxidohydroxylamine.

Molecular Properties

• Compound Name: N-[4-[[2-methoxy-5-(6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]phenyl]-N-oxidohydroxylamine
• PubChem CID: 163132941
• Molecular Formula: C32H30N3O5-
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.22
• IUPAC Name: N-[4-[[2-methoxy-5-(6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]phenyl]-N-oxidohydroxylamine
• SMILES: COc1ccc(C2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1COc1ccc(N([O-])O)cc1
• InChI: InChI=1S/C32H30N3O5/c1-38-30-14-7-22(17-23(30)20-40-25-10-8-24(9-11-25)35(36)37)31-32-27(15-16-33-31)28-18-26(12-13-29(28)34-32)39-19-21-5-3-2-4-6-21/h2-14,17-18,31,33-34,36H,15-16,19-20H2,1H3/q-1
• InChIKey: IRIMDBXNICQXDH-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 102.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-methoxy-5-(6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]phenyl]-N-oxidohydroxylamine?

The IUPAC name of N-[4-[[2-methoxy-5-(6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]phenyl]-N-oxidohydroxylamine (CID 163132941) is N-[4-[[2-methoxy-5-(6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]phenyl]-N-oxidohydroxylamine.

What is the SMILES notation for N-[4-[[2-methoxy-5-(6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]phenyl]-N-oxidohydroxylamine?

The canonical SMILES for N-[4-[[2-methoxy-5-(6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]phenyl]-N-oxidohydroxylamine is COc1ccc(C2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1COc1ccc(N([O-])O)cc1.

What is the InChIKey of N-[4-[[2-methoxy-5-(6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]phenyl]-N-oxidohydroxylamine?

The InChIKey is IRIMDBXNICQXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N3O5/c1-38-30-14-7-22(17-23(30)20-40-25-10-8-24(9-11-25)35(36)37)31-32-27(15-16-33-31)28-18-26(12-13-29(28)34-32)39-19-21-5-3-2-4-6-21/h2-14,17-18,31,33-34,36H,15-16,19-20H2,1H3/q-1.

What are the key properties of N-[4-[[2-methoxy-5-(6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]phenyl]-N-oxidohydroxylamine?

N-[4-[[2-methoxy-5-(6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]phenyl]-N-oxidohydroxylamine has a molecular weight of 536.61 g/mol, XLogP of 6.26, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-methoxy-5-(6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]phenyl]-N-oxidohydroxylamine is sourced from PubChem (CID 163132941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).