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

C25H22N4O4 — CID 11884221

IUPAC(4aR)-9-(4-methoxyphenyl)-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)cc1
InChIInChI=1S/C25H22N4O4/c1-33-19-7-4-16(5-8-19)17-6-9-21-20(13-17)25(32)29-12-11-28(15-22(29)23(30)27-21)24(31)18-3-2-10-26-14-18/h2-10,13-14,22H,11-12,15H2,1H3,(H,27,30)/t22-/m1/s1
InChIKeyUMWNZMZWGUOHGP-JOCHJYFZSA-N
MW442.48 g/mol
LogP2.68
Rot. Bonds3

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

(4aR)-9-(4-methoxyphenyl)-3-(pyridine-3-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 11884221) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is (4aR)-9-(4-methoxyphenyl)-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-(4-methoxyphenyl)-3-(pyridine-3-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID11884221
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name(4aR)-9-(4-methoxyphenyl)-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)cc1
InChIInChI=1S/C25H22N4O4/c1-33-19-7-4-16(5-8-19)17-6-9-21-20(13-17)25(32)29-12-11-28(15-22(29)23(30)27-21)24(31)18-3-2-10-26-14-18/h2-10,13-14,22H,11-12,15H2,1H3,(H,27,30)/t22-/m1/s1
InChIKeyUMWNZMZWGUOHGP-JOCHJYFZSA-N
XLogP2.68
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (4aR)-9-(4-methoxyphenyl)-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-(4-methoxyphenyl)-3-(pyridine-3-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 11884221) is (4aR)-9-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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)cc1.
What is the InChIKey of (4aR)-9-(4-methoxyphenyl)-3-(pyridine-3-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is UMWNZMZWGUOHGP-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-33-19-7-4-16(5-8-19)17-6-9-21-20(13-17)25(32)29-12-11-28(15-22(29)23(30)27-21)24(31)18-3-2-10-26-14-18/h2-10,13-14,22H,11-12,15H2,1H3,(H,27,30)/t22-/m1/s1.
What are the key properties of (4aR)-9-(4-methoxyphenyl)-3-(pyridine-3-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
(4aR)-9-(4-methoxyphenyl)-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 442.48 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-9-(4-methoxyphenyl)-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 11884221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).