hydroxylamine;14-methyl-17-nitroso-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one;14-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione;hydrochloride

C30H23ClN8O5 — CID 158477016

IUPAChydroxylamine;14-methyl-17-nitroso-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one;14-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione;hydrochloride
SMILESCc1ccc2c(c1)C(=O)c1nc3ncccc3c(=O)n1-2.Cc1ccc2c(c1)c(N=O)c1[nH]c3ncccc3c(=O)n12.Cl.NO
InChIInChI=1S/C15H10N4O2.C15H9N3O2.ClH.H3NO/c1-8-4-5-11-10(7-8)12(18-21)14-17-13-9(3-2-6-16-13)15(20)19(11)14;1-8-4-5-11-10(7-8)12(19)14-17-13-9(3-2-6-16-13)15(20)18(11)14;;1-2/h2-7H,1H3,(H,16,17);2-7H,1H3;1H;2H,1H2
InChIKeyXYOZXSJIOXUNPC-UHFFFAOYSA-N
MW611.02 g/mol
LogP4.42
Rot. Bonds1

About hydroxylamine;14-methyl-17-nitroso-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one;14-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione;hydrochloride

hydroxylamine;14-methyl-17-nitroso-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one;14-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione;hydrochloride (PubChem CID 158477016) has the molecular formula C30H23ClN8O5 and a molecular weight of 611.02 g/mol. Its IUPAC name is hydroxylamine;14-methyl-17-nitroso-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one;14-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione;hydrochloride.

Molecular Properties

Compound Namehydroxylamine;14-methyl-17-nitroso-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one;14-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione;hydrochloride
PubChem CID158477016
Molecular FormulaC30H23ClN8O5
Molecular Weight611.02 g/mol
Exact Mass610.15
IUPAC Namehydroxylamine;14-methyl-17-nitroso-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one;14-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione;hydrochloride
SMILESCc1ccc2c(c1)C(=O)c1nc3ncccc3c(=O)n1-2.Cc1ccc2c(c1)c(N=O)c1[nH]c3ncccc3c(=O)n12.Cl.NO
InChIInChI=1S/C15H10N4O2.C15H9N3O2.ClH.H3NO/c1-8-4-5-11-10(7-8)12(18-21)14-17-13-9(3-2-6-16-13)15(20)19(11)14;1-8-4-5-11-10(7-8)12(19)14-17-13-9(3-2-6-16-13)15(20)18(11)14;;1-2/h2-7H,1H3,(H,16,17);2-7H,1H3;1H;2H,1H2
InChIKeyXYOZXSJIOXUNPC-UHFFFAOYSA-N
XLogP4.42
TPSA190.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.02
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze hydroxylamine;14-methyl-17-nitroso-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one;14-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione;hydrochloride with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of hydroxylamine;14-methyl-17-nitroso-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one;14-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione;hydrochloride?
The IUPAC name of hydroxylamine;14-methyl-17-nitroso-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one;14-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione;hydrochloride (CID 158477016) is hydroxylamine;14-methyl-17-nitroso-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one;14-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione;hydrochloride.
What is the SMILES notation for hydroxylamine;14-methyl-17-nitroso-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one;14-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione;hydrochloride?
The canonical SMILES for hydroxylamine;14-methyl-17-nitroso-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one;14-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione;hydrochloride is Cc1ccc2c(c1)C(=O)c1nc3ncccc3c(=O)n1-2.Cc1ccc2c(c1)c(N=O)c1[nH]c3ncccc3c(=O)n12.Cl.NO.
What is the InChIKey of hydroxylamine;14-methyl-17-nitroso-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one;14-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione;hydrochloride?
The InChIKey is XYOZXSJIOXUNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O2.C15H9N3O2.ClH.H3NO/c1-8-4-5-11-10(7-8)12(18-21)14-17-13-9(3-2-6-16-13)15(20)19(11)14;1-8-4-5-11-10(7-8)12(19)14-17-13-9(3-2-6-16-13)15(20)18(11)14;;1-2/h2-7H,1H3,(H,16,17);2-7H,1H3;1H;2H,1H2.
What are the key properties of hydroxylamine;14-methyl-17-nitroso-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one;14-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione;hydrochloride?
hydroxylamine;14-methyl-17-nitroso-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one;14-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione;hydrochloride has a molecular weight of 611.02 g/mol, XLogP of 4.42, 1 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxylamine;14-methyl-17-nitroso-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11(16),12,14-heptaen-9-one;14-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione;hydrochloride is sourced from PubChem (CID 158477016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).