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

C29H31N7O3 — CID 44556214

IUPAC8-(4-carbamoyl-2-methoxyanilino)-N-(2,6-diethylphenyl)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(N)=O)cc3OC)nc1-2
InChIInChI=1S/C29H31N7O3/c1-5-16-8-7-9-17(6-2)23(16)33-28(38)25-20-12-10-19-15-31-29(34-24(19)26(20)36(3)35-25)32-21-13-11-18(27(30)37)14-22(21)39-4/h7-9,11,13-15H,5-6,10,12H2,1-4H3,(H2,30,37)(H,33,38)(H,31,32,34)
InChIKeyZWRLLBAFCKACAL-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.20
Rot. Bonds8

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

8-(4-carbamoyl-2-methoxyanilino)-N-(2,6-diethylphenyl)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 44556214) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 8-(4-carbamoyl-2-methoxyanilino)-N-(2,6-diethylphenyl)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

Compound Name8-(4-carbamoyl-2-methoxyanilino)-N-(2,6-diethylphenyl)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
PubChem CID44556214
Molecular FormulaC29H31N7O3
Molecular Weight525.61 g/mol
Exact Mass525.25
IUPAC Name8-(4-carbamoyl-2-methoxyanilino)-N-(2,6-diethylphenyl)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(N)=O)cc3OC)nc1-2
InChIInChI=1S/C29H31N7O3/c1-5-16-8-7-9-17(6-2)23(16)33-28(38)25-20-12-10-19-15-31-29(34-24(19)26(20)36(3)35-25)32-21-13-11-18(27(30)37)14-22(21)39-4/h7-9,11,13-15H,5-6,10,12H2,1-4H3,(H2,30,37)(H,33,38)(H,31,32,34)
InChIKeyZWRLLBAFCKACAL-UHFFFAOYSA-N
XLogP4.20
TPSA137.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(4-carbamoyl-2-methoxyanilino)-N-(2,6-diethylphenyl)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The IUPAC name of 8-(4-carbamoyl-2-methoxyanilino)-N-(2,6-diethylphenyl)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 44556214) is 8-(4-carbamoyl-2-methoxyanilino)-N-(2,6-diethylphenyl)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.
What is the SMILES notation for 8-(4-carbamoyl-2-methoxyanilino)-N-(2,6-diethylphenyl)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The canonical SMILES for 8-(4-carbamoyl-2-methoxyanilino)-N-(2,6-diethylphenyl)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(N)=O)cc3OC)nc1-2.
What is the InChIKey of 8-(4-carbamoyl-2-methoxyanilino)-N-(2,6-diethylphenyl)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The InChIKey is ZWRLLBAFCKACAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-5-16-8-7-9-17(6-2)23(16)33-28(38)25-20-12-10-19-15-31-29(34-24(19)26(20)36(3)35-25)32-21-13-11-18(27(30)37)14-22(21)39-4/h7-9,11,13-15H,5-6,10,12H2,1-4H3,(H2,30,37)(H,33,38)(H,31,32,34).
What are the key properties of 8-(4-carbamoyl-2-methoxyanilino)-N-(2,6-diethylphenyl)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
8-(4-carbamoyl-2-methoxyanilino)-N-(2,6-diethylphenyl)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-carbamoyl-2-methoxyanilino)-N-(2,6-diethylphenyl)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 44556214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).