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

C25H24N4O4 — CID 5017214

IUPAC9-(4-methoxyphenyl)-3-(1-methylpyrrole-2-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)c4cccn4C)CC2C(=O)N3)cc1
InChIInChI=1S/C25H24N4O4/c1-27-11-3-4-21(27)25(32)28-12-13-29-22(15-28)23(30)26-20-10-7-17(14-19(20)24(29)31)16-5-8-18(33-2)9-6-16/h3-11,14,22H,12-13,15H2,1-2H3,(H,26,30)
InChIKeyNLTQBMLVLISLOR-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.62
Rot. Bonds3

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

9-(4-methoxyphenyl)-3-(1-methylpyrrole-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 5017214) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 9-(4-methoxyphenyl)-3-(1-methylpyrrole-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name9-(4-methoxyphenyl)-3-(1-methylpyrrole-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID5017214
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name9-(4-methoxyphenyl)-3-(1-methylpyrrole-2-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)c4cccn4C)CC2C(=O)N3)cc1
InChIInChI=1S/C25H24N4O4/c1-27-11-3-4-21(27)25(32)28-12-13-29-22(15-28)23(30)26-20-10-7-17(14-19(20)24(29)31)16-5-8-18(33-2)9-6-16/h3-11,14,22H,12-13,15H2,1-2H3,(H,26,30)
InChIKeyNLTQBMLVLISLOR-UHFFFAOYSA-N
XLogP2.62
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]azanium
CID 11884293
4-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-4-oxobutanoic acid
CID 11884523
5-[9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-5-oxopentanoic acid
CID 3770151
2-[1-[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 11884527
(4aR)-3-benzoyl-9-(4-chlorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7142420
2-[2-[(4aR)-9-(3,5-dimethoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid
CID 11880109
(4aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepin-3-ium-5,11-dione
CID 7662158
(7S,9aR)-7-[(4-methoxyphenyl)methyl]-2-(1-methylpyrrole-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 7161769
(4aS)-3-[(2S)-2-hydroxypropanoyl]-9-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7662311
(4aS)-3-(furan-2-carbonyl)-9-(furan-2-yl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11884280
9-(2,4-dimethoxyphenyl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 78451948
N-(3,5-dimethoxyphenyl)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 3781545

Frequently Asked Questions

What is the IUPAC name of 9-(4-methoxyphenyl)-3-(1-methylpyrrole-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of 9-(4-methoxyphenyl)-3-(1-methylpyrrole-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 5017214) is 9-(4-methoxyphenyl)-3-(1-methylpyrrole-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for 9-(4-methoxyphenyl)-3-(1-methylpyrrole-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for 9-(4-methoxyphenyl)-3-(1-methylpyrrole-2-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)c4cccn4C)CC2C(=O)N3)cc1.
What is the InChIKey of 9-(4-methoxyphenyl)-3-(1-methylpyrrole-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is NLTQBMLVLISLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-27-11-3-4-21(27)25(32)28-12-13-29-22(15-28)23(30)26-20-10-7-17(14-19(20)24(29)31)16-5-8-18(33-2)9-6-16/h3-11,14,22H,12-13,15H2,1-2H3,(H,26,30).
What are the key properties of 9-(4-methoxyphenyl)-3-(1-methylpyrrole-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
9-(4-methoxyphenyl)-3-(1-methylpyrrole-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 444.49 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methoxyphenyl)-3-(1-methylpyrrole-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 5017214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).