10-[3-[hydroxy(dimethyl)azaniumyl]propylamino]-15-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-olate

C20H22N4O3 — CID 24769112

IUPAC10-[3-[hydroxy(dimethyl)azaniumyl]propylamino]-15-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-olate
SMILESCc1nc2ccc(NCCC[N+](C)(C)O)c3c(=O)c4cc([O-])ccc4n1c23
InChIInChI=1S/C20H22N4O3/c1-12-22-16-7-6-15(21-9-4-10-24(2,3)27)18-19(16)23(12)17-8-5-13(25)11-14(17)20(18)26/h5-8,11,27H,4,9-10H2,1-3H3,(H-,21,25,26)
InChIKeySKOQDKRBMBXSKX-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.09
Rot. Bonds5

About 10-[3-[hydroxy(dimethyl)azaniumyl]propylamino]-15-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-olate

10-[3-[hydroxy(dimethyl)azaniumyl]propylamino]-15-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-olate (PubChem CID 24769112) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 10-[3-[hydroxy(dimethyl)azaniumyl]propylamino]-15-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-olate.

Molecular Properties

Compound Name10-[3-[hydroxy(dimethyl)azaniumyl]propylamino]-15-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-olate
PubChem CID24769112
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name10-[3-[hydroxy(dimethyl)azaniumyl]propylamino]-15-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-olate
SMILESCc1nc2ccc(NCCC[N+](C)(C)O)c3c(=O)c4cc([O-])ccc4n1c23
InChIInChI=1S/C20H22N4O3/c1-12-22-16-7-6-15(21-9-4-10-24(2,3)27)18-19(16)23(12)17-8-5-13(25)11-14(17)20(18)26/h5-8,11,27H,4,9-10H2,1-3H3,(H-,21,25,26)
InChIKeySKOQDKRBMBXSKX-UHFFFAOYSA-N
XLogP2.09
TPSA89.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 10-[3-[hydroxy(dimethyl)azaniumyl]propylamino]-15-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-olate?
The IUPAC name of 10-[3-[hydroxy(dimethyl)azaniumyl]propylamino]-15-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-olate (CID 24769112) is 10-[3-[hydroxy(dimethyl)azaniumyl]propylamino]-15-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-olate.
What is the SMILES notation for 10-[3-[hydroxy(dimethyl)azaniumyl]propylamino]-15-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-olate?
The canonical SMILES for 10-[3-[hydroxy(dimethyl)azaniumyl]propylamino]-15-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-olate is Cc1nc2ccc(NCCC[N+](C)(C)O)c3c(=O)c4cc([O-])ccc4n1c23.
What is the InChIKey of 10-[3-[hydroxy(dimethyl)azaniumyl]propylamino]-15-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-olate?
The InChIKey is SKOQDKRBMBXSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-12-22-16-7-6-15(21-9-4-10-24(2,3)27)18-19(16)23(12)17-8-5-13(25)11-14(17)20(18)26/h5-8,11,27H,4,9-10H2,1-3H3,(H-,21,25,26).
What are the key properties of 10-[3-[hydroxy(dimethyl)azaniumyl]propylamino]-15-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-olate?
10-[3-[hydroxy(dimethyl)azaniumyl]propylamino]-15-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-olate has a molecular weight of 366.42 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[hydroxy(dimethyl)azaniumyl]propylamino]-15-methyl-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-olate is sourced from PubChem (CID 24769112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).