methyl 2-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]benzoate

C19H18N6O3 — CID 46887101

IUPACmethyl 2-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIInChI=1S/C19H18N6O3/c1-25-16-12(15(24-25)17(20)26)8-7-10-9-21-19(23-14(10)16)22-13-6-4-3-5-11(13)18(27)28-2/h3-6,9H,7-8H2,1-2H3,(H2,20,26)(H,21,22,23)
InChIKeyIUMSYMLFJDPWFR-UHFFFAOYSA-N
MW378.39 g/mol
LogP1.60
Rot. Bonds4

About methyl 2-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]benzoate

methyl 2-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]benzoate (PubChem CID 46887101) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is methyl 2-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]benzoate
PubChem CID46887101
Molecular FormulaC19H18N6O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Namemethyl 2-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIInChI=1S/C19H18N6O3/c1-25-16-12(15(24-25)17(20)26)8-7-10-9-21-19(23-14(10)16)22-13-6-4-3-5-11(13)18(27)28-2/h3-6,9H,7-8H2,1-2H3,(H2,20,26)(H,21,22,23)
InChIKeyIUMSYMLFJDPWFR-UHFFFAOYSA-N
XLogP1.60
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]benzoate?
The IUPAC name of methyl 2-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]benzoate (CID 46887101) is methyl 2-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]benzoate.
What is the SMILES notation for methyl 2-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]benzoate?
The canonical SMILES for methyl 2-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]benzoate is COC(=O)c1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2.
What is the InChIKey of methyl 2-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]benzoate?
The InChIKey is IUMSYMLFJDPWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3/c1-25-16-12(15(24-25)17(20)26)8-7-10-9-21-19(23-14(10)16)22-13-6-4-3-5-11(13)18(27)28-2/h3-6,9H,7-8H2,1-2H3,(H2,20,26)(H,21,22,23).
What are the key properties of methyl 2-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]benzoate?
methyl 2-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]benzoate has a molecular weight of 378.39 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]benzoate is sourced from PubChem (CID 46887101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).