9-bromo-16-methoxy-N,9-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5-carboxamide

C16H17BrN6O2 — CID 135231485

IUPAC9-bromo-16-methoxy-N,9-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5-carboxamide
SMILESCNC(=O)c1nnn2c1CC1N(C=NC1(C)Br)c1ccc(OC)cc1-2
InChIInChI=1S/C16H17BrN6O2/c1-16(17)13-7-12-14(15(24)18-2)20-21-23(12)11-6-9(25-3)4-5-10(11)22(13)8-19-16/h4-6,8,13H,7H2,1-3H3,(H,18,24)
InChIKeyJYPVKWJMORGLLZ-UHFFFAOYSA-N
MW405.26 g/mol
LogP1.52
Rot. Bonds2

About 9-bromo-16-methoxy-N,9-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5-carboxamide

9-bromo-16-methoxy-N,9-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5-carboxamide (PubChem CID 135231485) has the molecular formula C16H17BrN6O2 and a molecular weight of 405.26 g/mol. Its IUPAC name is 9-bromo-16-methoxy-N,9-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5-carboxamide.

Molecular Properties

Compound Name9-bromo-16-methoxy-N,9-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5-carboxamide
PubChem CID135231485
Molecular FormulaC16H17BrN6O2
Molecular Weight405.26 g/mol
Exact Mass404.06
IUPAC Name9-bromo-16-methoxy-N,9-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5-carboxamide
SMILESCNC(=O)c1nnn2c1CC1N(C=NC1(C)Br)c1ccc(OC)cc1-2
InChIInChI=1S/C16H17BrN6O2/c1-16(17)13-7-12-14(15(24)18-2)20-21-23(12)11-6-9(25-3)4-5-10(11)22(13)8-19-16/h4-6,8,13H,7H2,1-3H3,(H,18,24)
InChIKeyJYPVKWJMORGLLZ-UHFFFAOYSA-N
XLogP1.52
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 9-bromo-16-methoxy-N,9-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5-carboxamide with MolForge

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Related Compounds

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1-(9-methoxy-4,5-dihydrotetrazolo[5,1-d][1,5]benzodiazepin-6-yl)ethanone
CID 15880635
ethyl 5-ethynyl-16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
CID 135228241
9-O-benzyl 5-O-ethyl 16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5,9-dicarboxylate
CID 118178263
(2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 167914169
ethyl 16-methoxy-5-(pyridin-3-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
CID 130404235
5-ethyl-1-(4-methoxy-2-methylphenyl)triazole-4-carboxylic acid
CID 97036200
[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate
CID 169257368
ethyl 5-(diethylaminomethyl)-16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
CID 118178010
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CID 39888524

Frequently Asked Questions

What is the IUPAC name of 9-bromo-16-methoxy-N,9-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5-carboxamide?
The IUPAC name of 9-bromo-16-methoxy-N,9-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5-carboxamide (CID 135231485) is 9-bromo-16-methoxy-N,9-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5-carboxamide.
What is the SMILES notation for 9-bromo-16-methoxy-N,9-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5-carboxamide?
The canonical SMILES for 9-bromo-16-methoxy-N,9-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5-carboxamide is CNC(=O)c1nnn2c1CC1N(C=NC1(C)Br)c1ccc(OC)cc1-2.
What is the InChIKey of 9-bromo-16-methoxy-N,9-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5-carboxamide?
The InChIKey is JYPVKWJMORGLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN6O2/c1-16(17)13-7-12-14(15(24)18-2)20-21-23(12)11-6-9(25-3)4-5-10(11)22(13)8-19-16/h4-6,8,13H,7H2,1-3H3,(H,18,24).
What are the key properties of 9-bromo-16-methoxy-N,9-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5-carboxamide?
9-bromo-16-methoxy-N,9-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5-carboxamide has a molecular weight of 405.26 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-16-methoxy-N,9-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5-carboxamide is sourced from PubChem (CID 135231485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).