N-tert-butyl-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide

C21H26N4O3 — CID 5168402

IUPACN-tert-butyl-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide
SMILESCC(C)(C)NC(=O)C12CCC(C)(c3nc4ccc([N+](=O)[O-])cc4nc31)C2(C)C
InChIInChI=1S/C21H26N4O3/c1-18(2,3)24-17(26)21-10-9-20(6,19(21,4)5)15-16(21)23-14-11-12(25(27)28)7-8-13(14)22-15/h7-8,11H,9-10H2,1-6H3,(H,24,26)
InChIKeyNOMBSUUHYIKTEN-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.78
Rot. Bonds2

About N-tert-butyl-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide

N-tert-butyl-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide (PubChem CID 5168402) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-tert-butyl-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide
PubChem CID5168402
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN-tert-butyl-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide
SMILESCC(C)(C)NC(=O)C12CCC(C)(c3nc4ccc([N+](=O)[O-])cc4nc31)C2(C)C
InChIInChI=1S/C21H26N4O3/c1-18(2,3)24-17(26)21-10-9-20(6,19(21,4)5)15-16(21)23-14-11-12(25(27)28)7-8-13(14)22-15/h7-8,11H,9-10H2,1-6H3,(H,24,26)
InChIKeyNOMBSUUHYIKTEN-UHFFFAOYSA-N
XLogP3.78
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
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'}

Analyze N-tert-butyl-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide?
The IUPAC name of N-tert-butyl-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide (CID 5168402) is N-tert-butyl-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide.
What is the SMILES notation for N-tert-butyl-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide?
The canonical SMILES for N-tert-butyl-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide is CC(C)(C)NC(=O)C12CCC(C)(c3nc4ccc([N+](=O)[O-])cc4nc31)C2(C)C.
What is the InChIKey of N-tert-butyl-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide?
The InChIKey is NOMBSUUHYIKTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-18(2,3)24-17(26)21-10-9-20(6,19(21,4)5)15-16(21)23-14-11-12(25(27)28)7-8-13(14)22-15/h7-8,11H,9-10H2,1-6H3,(H,24,26).
What are the key properties of N-tert-butyl-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide?
N-tert-butyl-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide is sourced from PubChem (CID 5168402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).