(4aR)-9-(2,4-dimethoxyphenyl)-3-(pyridine-3-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

C26H24N4O5 — CID 11884223

IUPAC(4aR)-9-(2,4-dimethoxyphenyl)-3-(pyridine-3-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)c4cccnc4)C[C@@H]2C(=O)N3)c(OC)c1
InChIInChI=1S/C26H24N4O5/c1-34-18-6-7-19(23(13-18)35-2)16-5-8-21-20(12-16)26(33)30-11-10-29(15-22(30)24(31)28-21)25(32)17-4-3-9-27-14-17/h3-9,12-14,22H,10-11,15H2,1-2H3,(H,28,31)/t22-/m1/s1
InChIKeyRMDLPUSBQUUXOT-JOCHJYFZSA-N
MW472.50 g/mol
LogP2.68
Rot. Bonds4

About (4aR)-9-(2,4-dimethoxyphenyl)-3-(pyridine-3-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

(4aR)-9-(2,4-dimethoxyphenyl)-3-(pyridine-3-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 11884223) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is (4aR)-9-(2,4-dimethoxyphenyl)-3-(pyridine-3-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name(4aR)-9-(2,4-dimethoxyphenyl)-3-(pyridine-3-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID11884223
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name(4aR)-9-(2,4-dimethoxyphenyl)-3-(pyridine-3-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)c4cccnc4)C[C@@H]2C(=O)N3)c(OC)c1
InChIInChI=1S/C26H24N4O5/c1-34-18-6-7-19(23(13-18)35-2)16-5-8-21-20(12-16)26(33)30-11-10-29(15-22(30)24(31)28-21)25(32)17-4-3-9-27-14-17/h3-9,12-14,22H,10-11,15H2,1-2H3,(H,28,31)/t22-/m1/s1
InChIKeyRMDLPUSBQUUXOT-JOCHJYFZSA-N
XLogP2.68
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR)-9-(2,4-dimethoxyphenyl)-3-(pyridine-3-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione 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 (4aR)-9-(2,4-dimethoxyphenyl)-3-(pyridine-3-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of (4aR)-9-(2,4-dimethoxyphenyl)-3-(pyridine-3-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 11884223) is (4aR)-9-(2,4-dimethoxyphenyl)-3-(pyridine-3-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for (4aR)-9-(2,4-dimethoxyphenyl)-3-(pyridine-3-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for (4aR)-9-(2,4-dimethoxyphenyl)-3-(pyridine-3-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)c4cccnc4)C[C@@H]2C(=O)N3)c(OC)c1.
What is the InChIKey of (4aR)-9-(2,4-dimethoxyphenyl)-3-(pyridine-3-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is RMDLPUSBQUUXOT-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-34-18-6-7-19(23(13-18)35-2)16-5-8-21-20(12-16)26(33)30-11-10-29(15-22(30)24(31)28-21)25(32)17-4-3-9-27-14-17/h3-9,12-14,22H,10-11,15H2,1-2H3,(H,28,31)/t22-/m1/s1.
What are the key properties of (4aR)-9-(2,4-dimethoxyphenyl)-3-(pyridine-3-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
(4aR)-9-(2,4-dimethoxyphenyl)-3-(pyridine-3-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 472.50 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-9-(2,4-dimethoxyphenyl)-3-(pyridine-3-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 11884223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).