N-(4-iodophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

C22H20IN3O — CID 18834575

IUPACN-(4-iodophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
SMILESCC1(C)C2CCC1(C(=O)Nc1ccc(I)cc1)c1nc3ccccc3nc12
InChIInChI=1S/C22H20IN3O/c1-21(2)15-11-12-22(21,20(27)24-14-9-7-13(23)8-10-14)19-18(15)25-16-5-3-4-6-17(16)26-19/h3-10,15H,11-12H2,1-2H3,(H,24,27)
InChIKeyQILGHBKRZAJZRY-UHFFFAOYSA-N
MW469.33 g/mol
LogP5.03
Rot. Bonds2

About N-(4-iodophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

N-(4-iodophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (PubChem CID 18834575) has the molecular formula C22H20IN3O and a molecular weight of 469.33 g/mol. Its IUPAC name is N-(4-iodophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
PubChem CID18834575
Molecular FormulaC22H20IN3O
Molecular Weight469.33 g/mol
Exact Mass469.07
IUPAC NameN-(4-iodophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
SMILESCC1(C)C2CCC1(C(=O)Nc1ccc(I)cc1)c1nc3ccccc3nc12
InChIInChI=1S/C22H20IN3O/c1-21(2)15-11-12-22(21,20(27)24-14-9-7-13(23)8-10-14)19-18(15)25-16-5-3-4-6-17(16)26-19/h3-10,15H,11-12H2,1-2H3,(H,24,27)
InChIKeyQILGHBKRZAJZRY-UHFFFAOYSA-N
XLogP5.03
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.33
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The IUPAC name of N-(4-iodophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (CID 18834575) is N-(4-iodophenyl)-15,15-dimethyl-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-(4-iodophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The canonical SMILES for N-(4-iodophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is CC1(C)C2CCC1(C(=O)Nc1ccc(I)cc1)c1nc3ccccc3nc12.
What is the InChIKey of N-(4-iodophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The InChIKey is QILGHBKRZAJZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20IN3O/c1-21(2)15-11-12-22(21,20(27)24-14-9-7-13(23)8-10-14)19-18(15)25-16-5-3-4-6-17(16)26-19/h3-10,15H,11-12H2,1-2H3,(H,24,27).
What are the key properties of N-(4-iodophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
N-(4-iodophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide has a molecular weight of 469.33 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is sourced from PubChem (CID 18834575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).