8-isocyano-15-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

C34H27N5O — CID 58670290

IUPAC8-isocyano-15-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILES[C-]#[N+]C12CC(C)(C(=O)Nc3ncc(Cc4ccc(-c5ccncc5)cc4)[nH]3)C(c3ccccc31)c1ccccc12
InChIInChI=1S/C34H27N5O/c1-33(21-34(35-2)28-9-5-3-7-26(28)30(33)27-8-4-6-10-29(27)34)31(40)39-32-37-20-25(38-32)19-22-11-13-23(14-12-22)24-15-17-36-18-16-24/h3-18,20,30H,19,21H2,1H3,(H2,37,38,39,40)
InChIKeyZFFVAJARSOMICS-UHFFFAOYSA-N
MW521.62 g/mol
LogP6.72
Rot. Bonds5

About 8-isocyano-15-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

8-isocyano-15-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (PubChem CID 58670290) has the molecular formula C34H27N5O and a molecular weight of 521.62 g/mol. Its IUPAC name is 8-isocyano-15-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.

Molecular Properties

Compound Name8-isocyano-15-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
PubChem CID58670290
Molecular FormulaC34H27N5O
Molecular Weight521.62 g/mol
Exact Mass521.22
IUPAC Name8-isocyano-15-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILES[C-]#[N+]C12CC(C)(C(=O)Nc3ncc(Cc4ccc(-c5ccncc5)cc4)[nH]3)C(c3ccccc31)c1ccccc12
InChIInChI=1S/C34H27N5O/c1-33(21-34(35-2)28-9-5-3-7-26(28)30(33)27-8-4-6-10-29(27)34)31(40)39-32-37-20-25(38-32)19-22-11-13-23(14-12-22)24-15-17-36-18-16-24/h3-18,20,30H,19,21H2,1H3,(H2,37,38,39,40)
InChIKeyZFFVAJARSOMICS-UHFFFAOYSA-N
XLogP6.72
TPSA75.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-isocyano-15-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The IUPAC name of 8-isocyano-15-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (CID 58670290) is 8-isocyano-15-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.
What is the SMILES notation for 8-isocyano-15-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The canonical SMILES for 8-isocyano-15-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is [C-]#[N+]C12CC(C)(C(=O)Nc3ncc(Cc4ccc(-c5ccncc5)cc4)[nH]3)C(c3ccccc31)c1ccccc12.
What is the InChIKey of 8-isocyano-15-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The InChIKey is ZFFVAJARSOMICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N5O/c1-33(21-34(35-2)28-9-5-3-7-26(28)30(33)27-8-4-6-10-29(27)34)31(40)39-32-37-20-25(38-32)19-22-11-13-23(14-12-22)24-15-17-36-18-16-24/h3-18,20,30H,19,21H2,1H3,(H2,37,38,39,40).
What are the key properties of 8-isocyano-15-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
8-isocyano-15-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide has a molecular weight of 521.62 g/mol, XLogP of 6.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-isocyano-15-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is sourced from PubChem (CID 58670290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).