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

C24H26N6O4 — CID 44515064

IUPAC3-[[4-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]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(NC/C=C/c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H26N6O4/c31-22-8-7-20-24-28(22)16-19(29(24)23(32)14-26-20)15-27-12-9-18(10-13-27)25-11-3-5-17-4-1-2-6-21(17)30(33)34/h1-8,14,18-19,25H,9-13,15-16H2/b5-3+
InChIKeyQGLDVSFEEKWWPN-HWKANZROSA-N
MW462.51 g/mol
LogP1.79
Rot. Bonds7

About 3-[[4-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]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)-3-(2-nitrophenyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (PubChem CID 44515064) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 3-[[4-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]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)-3-(2-nitrophenyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
PubChem CID44515064
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC Name3-[[4-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]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(NC/C=C/c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H26N6O4/c31-22-8-7-20-24-28(22)16-19(29(24)23(32)14-26-20)15-27-12-9-18(10-13-27)25-11-3-5-17-4-1-2-6-21(17)30(33)34/h1-8,14,18-19,25H,9-13,15-16H2/b5-3+
InChIKeyQGLDVSFEEKWWPN-HWKANZROSA-N
XLogP1.79
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 51.79
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-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]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)-3-(2-nitrophenyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (CID 44515064) is 3-[[4-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]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)-3-(2-nitrophenyl)prop-2-enyl]amino]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)-3-(2-nitrophenyl)prop-2-enyl]amino]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(NC/C=C/c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[[4-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]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 QGLDVSFEEKWWPN-HWKANZROSA-N. The full InChI is InChI=1S/C24H26N6O4/c31-22-8-7-20-24-28(22)16-19(29(24)23(32)14-26-20)15-27-12-9-18(10-13-27)25-11-3-5-17-4-1-2-6-21(17)30(33)34/h1-8,14,18-19,25H,9-13,15-16H2/b5-3+.
What are the key properties of 3-[[4-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]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)-3-(2-nitrophenyl)prop-2-enyl]amino]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 462.51 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]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 44515064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).