15-bromo-N-methyl-12-pyridin-2-yl-2,3,5,8,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,14,16-pentaene-4-carboxamide

C19H18BrN7O — CID 13273310

IUPAC15-bromo-N-methyl-12-pyridin-2-yl-2,3,5,8,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,14,16-pentaene-4-carboxamide
SMILESCNC(=O)c1nc2n(n1)-c1ccc(Br)cc1C1(c3ccccn3)NCCN1C2
InChIInChI=1S/C19H18BrN7O/c1-21-18(28)17-24-16-11-26-9-8-23-19(26,15-4-2-3-7-22-15)13-10-12(20)5-6-14(13)27(16)25-17/h2-7,10,23H,8-9,11H2,1H3,(H,21,28)
InChIKeyHCWRONUBXLWVGD-UHFFFAOYSA-N
MW440.31 g/mol
LogP1.40
Rot. Bonds2

About 15-bromo-N-methyl-12-pyridin-2-yl-2,3,5,8,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,14,16-pentaene-4-carboxamide

15-bromo-N-methyl-12-pyridin-2-yl-2,3,5,8,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,14,16-pentaene-4-carboxamide (PubChem CID 13273310) has the molecular formula C19H18BrN7O and a molecular weight of 440.31 g/mol. Its IUPAC name is 15-bromo-N-methyl-12-pyridin-2-yl-2,3,5,8,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,14,16-pentaene-4-carboxamide.

Molecular Properties

Compound Name15-bromo-N-methyl-12-pyridin-2-yl-2,3,5,8,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,14,16-pentaene-4-carboxamide
PubChem CID13273310
Molecular FormulaC19H18BrN7O
Molecular Weight440.31 g/mol
Exact Mass439.08
IUPAC Name15-bromo-N-methyl-12-pyridin-2-yl-2,3,5,8,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,14,16-pentaene-4-carboxamide
SMILESCNC(=O)c1nc2n(n1)-c1ccc(Br)cc1C1(c3ccccn3)NCCN1C2
InChIInChI=1S/C19H18BrN7O/c1-21-18(28)17-24-16-11-26-9-8-23-19(26,15-4-2-3-7-22-15)13-10-12(20)5-6-14(13)27(16)25-17/h2-7,10,23H,8-9,11H2,1H3,(H,21,28)
InChIKeyHCWRONUBXLWVGD-UHFFFAOYSA-N
XLogP1.40
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.31
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 15-bromo-N-methyl-12-pyridin-2-yl-2,3,5,8,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,14,16-pentaene-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 15-bromo-N-methyl-12-pyridin-2-yl-2,3,5,8,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,14,16-pentaene-4-carboxamide?
The IUPAC name of 15-bromo-N-methyl-12-pyridin-2-yl-2,3,5,8,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,14,16-pentaene-4-carboxamide (CID 13273310) is 15-bromo-N-methyl-12-pyridin-2-yl-2,3,5,8,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,14,16-pentaene-4-carboxamide.
What is the SMILES notation for 15-bromo-N-methyl-12-pyridin-2-yl-2,3,5,8,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,14,16-pentaene-4-carboxamide?
The canonical SMILES for 15-bromo-N-methyl-12-pyridin-2-yl-2,3,5,8,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,14,16-pentaene-4-carboxamide is CNC(=O)c1nc2n(n1)-c1ccc(Br)cc1C1(c3ccccn3)NCCN1C2.
What is the InChIKey of 15-bromo-N-methyl-12-pyridin-2-yl-2,3,5,8,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,14,16-pentaene-4-carboxamide?
The InChIKey is HCWRONUBXLWVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN7O/c1-21-18(28)17-24-16-11-26-9-8-23-19(26,15-4-2-3-7-22-15)13-10-12(20)5-6-14(13)27(16)25-17/h2-7,10,23H,8-9,11H2,1H3,(H,21,28).
What are the key properties of 15-bromo-N-methyl-12-pyridin-2-yl-2,3,5,8,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,14,16-pentaene-4-carboxamide?
15-bromo-N-methyl-12-pyridin-2-yl-2,3,5,8,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,14,16-pentaene-4-carboxamide has a molecular weight of 440.31 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-N-methyl-12-pyridin-2-yl-2,3,5,8,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,14,16-pentaene-4-carboxamide is sourced from PubChem (CID 13273310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).