3-[[4-[(4-methyl-3-nitrophenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

C23H26N6O4 — CID 44516023

IUPAC3-[[4-[(4-methyl-3-nitrophenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESCc1ccc(CNC2CCN(CC3Cn4c(=O)ccc5ncc(=O)n3c54)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H26N6O4/c1-15-2-3-16(10-20(15)29(32)33)11-24-17-6-8-26(9-7-17)13-18-14-27-21(30)5-4-19-23(27)28(18)22(31)12-25-19/h2-5,10,12,17-18,24H,6-9,11,13-14H2,1H3
InChIKeyPSGSTHRJYPBAMD-UHFFFAOYSA-N
MW450.50 g/mol
LogP1.58
Rot. Bonds6

About 3-[[4-[(4-methyl-3-nitrophenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

3-[[4-[(4-methyl-3-nitrophenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (PubChem CID 44516023) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-[[4-[(4-methyl-3-nitrophenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.

Molecular Properties

Compound Name3-[[4-[(4-methyl-3-nitrophenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
PubChem CID44516023
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Name3-[[4-[(4-methyl-3-nitrophenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESCc1ccc(CNC2CCN(CC3Cn4c(=O)ccc5ncc(=O)n3c54)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H26N6O4/c1-15-2-3-16(10-20(15)29(32)33)11-24-17-6-8-26(9-7-17)13-18-14-27-21(30)5-4-19-23(27)28(18)22(31)12-25-19/h2-5,10,12,17-18,24H,6-9,11,13-14H2,1H3
InChIKeyPSGSTHRJYPBAMD-UHFFFAOYSA-N
XLogP1.58
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[[4-[(4-methyl-3-nitrophenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The IUPAC name of 3-[[4-[(4-methyl-3-nitrophenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (CID 44516023) is 3-[[4-[(4-methyl-3-nitrophenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.
What is the SMILES notation for 3-[[4-[(4-methyl-3-nitrophenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The canonical SMILES for 3-[[4-[(4-methyl-3-nitrophenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is Cc1ccc(CNC2CCN(CC3Cn4c(=O)ccc5ncc(=O)n3c54)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[[4-[(4-methyl-3-nitrophenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The InChIKey is PSGSTHRJYPBAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-15-2-3-16(10-20(15)29(32)33)11-24-17-6-8-26(9-7-17)13-18-14-27-21(30)5-4-19-23(27)28(18)22(31)12-25-19/h2-5,10,12,17-18,24H,6-9,11,13-14H2,1H3.
What are the key properties of 3-[[4-[(4-methyl-3-nitrophenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
3-[[4-[(4-methyl-3-nitrophenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione has a molecular weight of 450.50 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-methyl-3-nitrophenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is sourced from PubChem (CID 44516023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).