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

C22H24N6O4 — CID 44516648

IUPAC3-[[4-[(4-nitrophenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESO=c1ccc2ncc(=O)n3c2n1CC3CN1CCC(NCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H24N6O4/c29-20-6-5-19-22-26(20)14-18(27(22)21(30)12-24-19)13-25-9-7-16(8-10-25)23-11-15-1-3-17(4-2-15)28(31)32/h1-6,12,16,18,23H,7-11,13-14H2
InChIKeyMNUOTOBVNWZFCO-UHFFFAOYSA-N
MW436.47 g/mol
LogP1.28
Rot. Bonds6

About 3-[[4-[(4-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-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 44516648) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is 3-[[4-[(4-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-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 CID44516648
Molecular FormulaC22H24N6O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name3-[[4-[(4-nitrophenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESO=c1ccc2ncc(=O)n3c2n1CC3CN1CCC(NCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H24N6O4/c29-20-6-5-19-22-26(20)14-18(27(22)21(30)12-24-19)13-25-9-7-16(8-10-25)23-11-15-1-3-17(4-2-15)28(31)32/h1-6,12,16,18,23H,7-11,13-14H2
InChIKeyMNUOTOBVNWZFCO-UHFFFAOYSA-N
XLogP1.28
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.28
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-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-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 44516648) is 3-[[4-[(4-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-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-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 O=c1ccc2ncc(=O)n3c2n1CC3CN1CCC(NCc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 3-[[4-[(4-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 MNUOTOBVNWZFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4/c29-20-6-5-19-22-26(20)14-18(27(22)21(30)12-24-19)13-25-9-7-16(8-10-25)23-11-15-1-3-17(4-2-15)28(31)32/h1-6,12,16,18,23H,7-11,13-14H2.
What are the key properties of 3-[[4-[(4-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-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 436.47 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-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 44516648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).