N-(2,6-diethylphenyl)-8-(2-methoxyanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

C28H30N6O2 — CID 44555761

IUPACN-(2,6-diethylphenyl)-8-(2-methoxyanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3OC)nc1-2
InChIInChI=1S/C28H30N6O2/c1-5-17-10-9-11-18(6-2)23(17)31-27(35)25-20-15-14-19-16-29-28(32-24(19)26(20)34(3)33-25)30-21-12-7-8-13-22(21)36-4/h7-13,16H,5-6,14-15H2,1-4H3,(H,31,35)(H,29,30,32)
InChIKeyFRHNISWTMRBFQX-UHFFFAOYSA-N
MW482.59 g/mol
LogP5.11
Rot. Bonds7

About N-(2,6-diethylphenyl)-8-(2-methoxyanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

N-(2,6-diethylphenyl)-8-(2-methoxyanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 44555761) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-8-(2-methoxyanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-8-(2-methoxyanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
PubChem CID44555761
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC NameN-(2,6-diethylphenyl)-8-(2-methoxyanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3OC)nc1-2
InChIInChI=1S/C28H30N6O2/c1-5-17-10-9-11-18(6-2)23(17)31-27(35)25-20-15-14-19-16-29-28(32-24(19)26(20)34(3)33-25)30-21-12-7-8-13-22(21)36-4/h7-13,16H,5-6,14-15H2,1-4H3,(H,31,35)(H,29,30,32)
InChIKeyFRHNISWTMRBFQX-UHFFFAOYSA-N
XLogP5.11
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-8-(2-methoxyanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The IUPAC name of N-(2,6-diethylphenyl)-8-(2-methoxyanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 44555761) is N-(2,6-diethylphenyl)-8-(2-methoxyanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-8-(2-methoxyanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The canonical SMILES for N-(2,6-diethylphenyl)-8-(2-methoxyanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3OC)nc1-2.
What is the InChIKey of N-(2,6-diethylphenyl)-8-(2-methoxyanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The InChIKey is FRHNISWTMRBFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-5-17-10-9-11-18(6-2)23(17)31-27(35)25-20-15-14-19-16-29-28(32-24(19)26(20)34(3)33-25)30-21-12-7-8-13-22(21)36-4/h7-13,16H,5-6,14-15H2,1-4H3,(H,31,35)(H,29,30,32).
What are the key properties of N-(2,6-diethylphenyl)-8-(2-methoxyanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
N-(2,6-diethylphenyl)-8-(2-methoxyanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 482.59 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-8-(2-methoxyanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 44555761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).