3-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyanilino]-3-oxopropanoic acid

C23H22N6O5 — CID 170453266

IUPAC3-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyanilino]-3-oxopropanoic acid
SMILESCOc1cc(NC(=O)CC(=O)O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C23H22N6O5/c1-28-16-7-5-4-6-14(16)22(33)29(2)17-12-24-23(27-21(17)28)26-15-9-8-13(10-18(15)34-3)25-19(30)11-20(31)32/h4-10,12H,11H2,1-3H3,(H,25,30)(H,31,32)(H,24,26,27)
InChIKeyNJMZRUOHGJQFGI-UHFFFAOYSA-N
MW462.47 g/mol
LogP3.00
Rot. Bonds6

About 3-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyanilino]-3-oxopropanoic acid

3-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyanilino]-3-oxopropanoic acid (PubChem CID 170453266) has the molecular formula C23H22N6O5 and a molecular weight of 462.47 g/mol. Its IUPAC name is 3-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyanilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyanilino]-3-oxopropanoic acid
PubChem CID170453266
Molecular FormulaC23H22N6O5
Molecular Weight462.47 g/mol
Exact Mass462.17
IUPAC Name3-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyanilino]-3-oxopropanoic acid
SMILESCOc1cc(NC(=O)CC(=O)O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C23H22N6O5/c1-28-16-7-5-4-6-14(16)22(33)29(2)17-12-24-23(27-21(17)28)26-15-9-8-13(10-18(15)34-3)25-19(30)11-20(31)32/h4-10,12H,11H2,1-3H3,(H,25,30)(H,31,32)(H,24,26,27)
InChIKeyNJMZRUOHGJQFGI-UHFFFAOYSA-N
XLogP3.00
TPSA136.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46843770
2-(4-acetyl-2-hydroxyanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 153337342
4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide
CID 129162811
11-[2-(diethylamino)ethyl]-2-[4-(4-hydroxycyclohexyl)-2-methoxyanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 137444612
4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butyl]-3-methoxybenzamide
CID 167028016
sodium acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide
CID 164942192
sodium [4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide
CID 164942185
5,11-dimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 118684131
4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-phenyl-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid
CID 59989659
5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 158410845
8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one
CID 86268844
5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 57340661

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyanilino]-3-oxopropanoic acid?
The IUPAC name of 3-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyanilino]-3-oxopropanoic acid (CID 170453266) is 3-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyanilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyanilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyanilino]-3-oxopropanoic acid is COc1cc(NC(=O)CC(=O)O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.
What is the InChIKey of 3-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyanilino]-3-oxopropanoic acid?
The InChIKey is NJMZRUOHGJQFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O5/c1-28-16-7-5-4-6-14(16)22(33)29(2)17-12-24-23(27-21(17)28)26-15-9-8-13(10-18(15)34-3)25-19(30)11-20(31)32/h4-10,12H,11H2,1-3H3,(H,25,30)(H,31,32)(H,24,26,27).
What are the key properties of 3-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyanilino]-3-oxopropanoic acid?
3-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyanilino]-3-oxopropanoic acid has a molecular weight of 462.47 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyanilino]-3-oxopropanoic acid is sourced from PubChem (CID 170453266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).