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

C35H42N8O3 — CID 44555820

IUPACN-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCCN(C)CC4)cc3OC)nc1-2
InChIInChI=1S/C35H42N8O3/c1-6-22-10-8-11-23(7-2)29(22)38-33(44)31-26-14-12-25-21-36-35(39-30(25)32(26)42(4)40-31)37-27-15-13-24(20-28(27)46-5)34(45)43-17-9-16-41(3)18-19-43/h8,10-11,13,15,20-21H,6-7,9,12,14,16-19H2,1-5H3,(H,38,44)(H,36,37,39)
InChIKeyJRZGFHZNTXYGPL-UHFFFAOYSA-N
MW622.77 g/mol
LogP4.88
Rot. Bonds8

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

N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 44555820) has the molecular formula C35H42N8O3 and a molecular weight of 622.77 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
PubChem CID44555820
Molecular FormulaC35H42N8O3
Molecular Weight622.77 g/mol
Exact Mass622.34
IUPAC NameN-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCCN(C)CC4)cc3OC)nc1-2
InChIInChI=1S/C35H42N8O3/c1-6-22-10-8-11-23(7-2)29(22)38-33(44)31-26-14-12-25-21-36-35(39-30(25)32(26)42(4)40-31)37-27-15-13-24(20-28(27)46-5)34(45)43-17-9-16-41(3)18-19-43/h8,10-11,13,15,20-21H,6-7,9,12,14,16-19H2,1-5H3,(H,38,44)(H,36,37,39)
InChIKeyJRZGFHZNTXYGPL-UHFFFAOYSA-N
XLogP4.88
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.77
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The IUPAC name of N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 44555820) is N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The canonical SMILES for N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCCN(C)CC4)cc3OC)nc1-2.
What is the InChIKey of N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The InChIKey is JRZGFHZNTXYGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N8O3/c1-6-22-10-8-11-23(7-2)29(22)38-33(44)31-26-14-12-25-21-36-35(39-30(25)32(26)42(4)40-31)37-27-15-13-24(20-28(27)46-5)34(45)43-17-9-16-41(3)18-19-43/h8,10-11,13,15,20-21H,6-7,9,12,14,16-19H2,1-5H3,(H,38,44)(H,36,37,39).
What are the key properties of N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 622.77 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 44555820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).