2-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide

C19H20N4O3 — CID 54757396

IUPAC2-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide
SMILESCOc1ccc2c(c1)c(=O)c1c(NCC[N+](C)(C)[O-])ccc3ncn2c31
InChIInChI=1S/C19H20N4O3/c1-23(2,25)9-8-20-14-5-6-15-18-17(14)19(24)13-10-12(26-3)4-7-16(13)22(18)11-21-15/h4-7,10-11,20H,8-9H2,1-3H3
InChIKeyHCOFDHMYUHQATQ-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.43
Rot. Bonds5

About 2-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide

2-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide (PubChem CID 54757396) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide.

Molecular Properties

Compound Name2-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide
PubChem CID54757396
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name2-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide
SMILESCOc1ccc2c(c1)c(=O)c1c(NCC[N+](C)(C)[O-])ccc3ncn2c31
InChIInChI=1S/C19H20N4O3/c1-23(2,25)9-8-20-14-5-6-15-18-17(14)19(24)13-10-12(26-3)4-7-16(13)22(18)11-21-15/h4-7,10-11,20H,8-9H2,1-3H3
InChIKeyHCOFDHMYUHQATQ-UHFFFAOYSA-N
XLogP2.43
TPSA78.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide?
The IUPAC name of 2-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide (CID 54757396) is 2-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide.
What is the SMILES notation for 2-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide?
The canonical SMILES for 2-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide is COc1ccc2c(c1)c(=O)c1c(NCC[N+](C)(C)[O-])ccc3ncn2c31.
What is the InChIKey of 2-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide?
The InChIKey is HCOFDHMYUHQATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-23(2,25)9-8-20-14-5-6-15-18-17(14)19(24)13-10-12(26-3)4-7-16(13)22(18)11-21-15/h4-7,10-11,20H,8-9H2,1-3H3.
What are the key properties of 2-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide?
2-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide has a molecular weight of 352.39 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide is sourced from PubChem (CID 54757396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).