N-(5-benzyl-1H-1,2,4-triazol-3-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

C27H23N5O3 — CID 11719649

IUPACN-(5-benzyl-1H-1,2,4-triazol-3-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILESCC1(C(=O)Nc2n[nH]c(Cc3ccccc3)n2)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12
InChIInChI=1S/C27H23N5O3/c1-26(24(33)29-25-28-22(30-31-25)15-17-9-3-2-4-10-17)16-27(32(34)35)20-13-7-5-11-18(20)23(26)19-12-6-8-14-21(19)27/h2-14,23H,15-16H2,1H3,(H2,28,29,30,31,33)
InChIKeyFOUWMIUBSOYBPY-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.41
Rot. Bonds5

About N-(5-benzyl-1H-1,2,4-triazol-3-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

N-(5-benzyl-1H-1,2,4-triazol-3-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (PubChem CID 11719649) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is N-(5-benzyl-1H-1,2,4-triazol-3-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.

Molecular Properties

Compound NameN-(5-benzyl-1H-1,2,4-triazol-3-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
PubChem CID11719649
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC NameN-(5-benzyl-1H-1,2,4-triazol-3-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILESCC1(C(=O)Nc2n[nH]c(Cc3ccccc3)n2)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12
InChIInChI=1S/C27H23N5O3/c1-26(24(33)29-25-28-22(30-31-25)15-17-9-3-2-4-10-17)16-27(32(34)35)20-13-7-5-11-18(20)23(26)19-12-6-8-14-21(19)27/h2-14,23H,15-16H2,1H3,(H2,28,29,30,31,33)
InChIKeyFOUWMIUBSOYBPY-UHFFFAOYSA-N
XLogP4.41
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1H-1,2,4-triazol-3-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The IUPAC name of N-(5-benzyl-1H-1,2,4-triazol-3-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (CID 11719649) is N-(5-benzyl-1H-1,2,4-triazol-3-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.
What is the SMILES notation for N-(5-benzyl-1H-1,2,4-triazol-3-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The canonical SMILES for N-(5-benzyl-1H-1,2,4-triazol-3-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is CC1(C(=O)Nc2n[nH]c(Cc3ccccc3)n2)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12.
What is the InChIKey of N-(5-benzyl-1H-1,2,4-triazol-3-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The InChIKey is FOUWMIUBSOYBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3/c1-26(24(33)29-25-28-22(30-31-25)15-17-9-3-2-4-10-17)16-27(32(34)35)20-13-7-5-11-18(20)23(26)19-12-6-8-14-21(19)27/h2-14,23H,15-16H2,1H3,(H2,28,29,30,31,33).
What are the key properties of N-(5-benzyl-1H-1,2,4-triazol-3-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
N-(5-benzyl-1H-1,2,4-triazol-3-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide has a molecular weight of 465.51 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1H-1,2,4-triazol-3-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is sourced from PubChem (CID 11719649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).