3,5-dinitro-N-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-6-yl)benzamide

C23H21N5O5 — CID 4713335

IUPAC3,5-dinitro-N-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-6-yl)benzamide
SMILESCC12CCC(c3nc4cc(NC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)ccc4nc31)C2(C)C
InChIInChI=1S/C23H21N5O5/c1-22(2)16-6-7-23(22,3)20-19(16)25-18-10-13(4-5-17(18)26-20)24-21(29)12-8-14(27(30)31)11-15(9-12)28(32)33/h4-5,8-11,16H,6-7H2,1-3H3,(H,24,29)
InChIKeySOEGBHWZPHEQMH-UHFFFAOYSA-N
MW447.45 g/mol
LogP4.87
Rot. Bonds4

About 3,5-dinitro-N-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-6-yl)benzamide

3,5-dinitro-N-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-6-yl)benzamide (PubChem CID 4713335) has the molecular formula C23H21N5O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is 3,5-dinitro-N-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-6-yl)benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-6-yl)benzamide
PubChem CID4713335
Molecular FormulaC23H21N5O5
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC Name3,5-dinitro-N-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-6-yl)benzamide
SMILESCC12CCC(c3nc4cc(NC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)ccc4nc31)C2(C)C
InChIInChI=1S/C23H21N5O5/c1-22(2)16-6-7-23(22,3)20-19(16)25-18-10-13(4-5-17(18)26-20)24-21(29)12-8-14(27(30)31)11-15(9-12)28(32)33/h4-5,8-11,16H,6-7H2,1-3H3,(H,24,29)
InChIKeySOEGBHWZPHEQMH-UHFFFAOYSA-N
XLogP4.87
TPSA141.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3,5-dinitro-N-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-6-yl)benzamide?
The IUPAC name of 3,5-dinitro-N-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-6-yl)benzamide (CID 4713335) is 3,5-dinitro-N-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-6-yl)benzamide.
What is the SMILES notation for 3,5-dinitro-N-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-6-yl)benzamide?
The canonical SMILES for 3,5-dinitro-N-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-6-yl)benzamide is CC12CCC(c3nc4cc(NC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)ccc4nc31)C2(C)C.
What is the InChIKey of 3,5-dinitro-N-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-6-yl)benzamide?
The InChIKey is SOEGBHWZPHEQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5/c1-22(2)16-6-7-23(22,3)20-19(16)25-18-10-13(4-5-17(18)26-20)24-21(29)12-8-14(27(30)31)11-15(9-12)28(32)33/h4-5,8-11,16H,6-7H2,1-3H3,(H,24,29).
What are the key properties of 3,5-dinitro-N-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-6-yl)benzamide?
3,5-dinitro-N-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-6-yl)benzamide has a molecular weight of 447.45 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-6-yl)benzamide is sourced from PubChem (CID 4713335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).