N-(5-bromo-2-pyridinyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

C22H21BrN4O — CID 4728742

IUPACN-(5-bromo-2-pyridinyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccc(Br)cn3)(c3nc4ccccc4nc31)C2(C)C
InChIInChI=1S/C22H21BrN4O/c1-20(2)21(3)10-11-22(20,19(28)27-16-9-8-13(23)12-24-16)18-17(21)25-14-6-4-5-7-15(14)26-18/h4-9,12H,10-11H2,1-3H3,(H,24,27,28)
InChIKeyCKJMLBLGVZKEBP-UHFFFAOYSA-N
MW437.34 g/mol
LogP4.76
Rot. Bonds2

About N-(5-bromo-2-pyridinyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

N-(5-bromo-2-pyridinyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (PubChem CID 4728742) has the molecular formula C22H21BrN4O and a molecular weight of 437.34 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
PubChem CID4728742
Molecular FormulaC22H21BrN4O
Molecular Weight437.34 g/mol
Exact Mass436.09
IUPAC NameN-(5-bromo-2-pyridinyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccc(Br)cn3)(c3nc4ccccc4nc31)C2(C)C
InChIInChI=1S/C22H21BrN4O/c1-20(2)21(3)10-11-22(20,19(28)27-16-9-8-13(23)12-24-16)18-17(21)25-14-6-4-5-7-15(14)26-18/h4-9,12H,10-11H2,1-3H3,(H,24,27,28)
InChIKeyCKJMLBLGVZKEBP-UHFFFAOYSA-N
XLogP4.76
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(5-bromo-2-pyridinyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (CID 4728742) is N-(5-bromo-2-pyridinyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is CC12CCC(C(=O)Nc3ccc(Br)cn3)(c3nc4ccccc4nc31)C2(C)C.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The InChIKey is CKJMLBLGVZKEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O/c1-20(2)21(3)10-11-22(20,19(28)27-16-9-8-13(23)12-24-16)18-17(21)25-14-6-4-5-7-15(14)26-18/h4-9,12H,10-11H2,1-3H3,(H,24,27,28).
What are the key properties of N-(5-bromo-2-pyridinyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
N-(5-bromo-2-pyridinyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide has a molecular weight of 437.34 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is sourced from PubChem (CID 4728742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).