(4-methylpiperidin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone

C23H28N4O3 — CID 5174882

IUPAC(4-methylpiperidin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone
SMILESCC1CCN(C(=O)C23CCC(C)(c4nc5ccc([N+](=O)[O-])cc5nc42)C3(C)C)CC1
InChIInChI=1S/C23H28N4O3/c1-14-7-11-26(12-8-14)20(28)23-10-9-22(4,21(23,2)3)18-19(23)25-17-13-15(27(29)30)5-6-16(17)24-18/h5-6,13-14H,7-12H2,1-4H3
InChIKeyWJHXCNAWSFWFKG-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.13
Rot. Bonds2

About (4-methylpiperidin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone

(4-methylpiperidin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone (PubChem CID 5174882) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone
PubChem CID5174882
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name(4-methylpiperidin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone
SMILESCC1CCN(C(=O)C23CCC(C)(c4nc5ccc([N+](=O)[O-])cc5nc42)C3(C)C)CC1
InChIInChI=1S/C23H28N4O3/c1-14-7-11-26(12-8-14)20(28)23-10-9-22(4,21(23,2)3)18-19(23)25-17-13-15(27(29)30)5-6-16(17)24-18/h5-6,13-14H,7-12H2,1-4H3
InChIKeyWJHXCNAWSFWFKG-UHFFFAOYSA-N
XLogP4.13
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.13
H-Bond Donors ≤ 50
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 (4-methylpiperidin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone (CID 5174882) is (4-methylpiperidin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone is CC1CCN(C(=O)C23CCC(C)(c4nc5ccc([N+](=O)[O-])cc5nc42)C3(C)C)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone?
The InChIKey is WJHXCNAWSFWFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-14-7-11-26(12-8-14)20(28)23-10-9-22(4,21(23,2)3)18-19(23)25-17-13-15(27(29)30)5-6-16(17)24-18/h5-6,13-14H,7-12H2,1-4H3.
What are the key properties of (4-methylpiperidin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone?
(4-methylpiperidin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone has a molecular weight of 408.50 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone is sourced from PubChem (CID 5174882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).