3-[[4-[(E)-4-(2-nitrophenyl)but-3-enyl]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

C25H27N5O4 — CID 58200859

IUPAC3-[[4-[(E)-4-(2-nitrophenyl)but-3-enyl]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(CC/C=C/c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C25H27N5O4/c31-23-10-9-21-25-28(23)17-20(29(25)24(32)15-26-21)16-27-13-11-18(12-14-27)5-1-2-6-19-7-3-4-8-22(19)30(33)34/h2-4,6-10,15,18,20H,1,5,11-14,16-17H2/b6-2+
InChIKeyYQDNSYQSCAMZHM-QHHAFSJGSA-N
MW461.52 g/mol
LogP3.23
Rot. Bonds7

About 3-[[4-[(E)-4-(2-nitrophenyl)but-3-enyl]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

3-[[4-[(E)-4-(2-nitrophenyl)but-3-enyl]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (PubChem CID 58200859) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 3-[[4-[(E)-4-(2-nitrophenyl)but-3-enyl]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-[(E)-4-(2-nitrophenyl)but-3-enyl]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
PubChem CID58200859
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name3-[[4-[(E)-4-(2-nitrophenyl)but-3-enyl]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(CC/C=C/c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C25H27N5O4/c31-23-10-9-21-25-28(23)17-20(29(25)24(32)15-26-21)16-27-13-11-18(12-14-27)5-1-2-6-19-7-3-4-8-22(19)30(33)34/h2-4,6-10,15,18,20H,1,5,11-14,16-17H2/b6-2+
InChIKeyYQDNSYQSCAMZHM-QHHAFSJGSA-N
XLogP3.23
TPSA103.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(E)-4-(2-nitrophenyl)but-3-enyl]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-[(E)-4-(2-nitrophenyl)but-3-enyl]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (CID 58200859) is 3-[[4-[(E)-4-(2-nitrophenyl)but-3-enyl]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-[(E)-4-(2-nitrophenyl)but-3-enyl]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-[(E)-4-(2-nitrophenyl)but-3-enyl]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(CC/C=C/c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[[4-[(E)-4-(2-nitrophenyl)but-3-enyl]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 YQDNSYQSCAMZHM-QHHAFSJGSA-N. The full InChI is InChI=1S/C25H27N5O4/c31-23-10-9-21-25-28(23)17-20(29(25)24(32)15-26-21)16-27-13-11-18(12-14-27)5-1-2-6-19-7-3-4-8-22(19)30(33)34/h2-4,6-10,15,18,20H,1,5,11-14,16-17H2/b6-2+.
What are the key properties of 3-[[4-[(E)-4-(2-nitrophenyl)but-3-enyl]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
3-[[4-[(E)-4-(2-nitrophenyl)but-3-enyl]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 461.52 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-4-(2-nitrophenyl)but-3-enyl]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 58200859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).