(7S)-N-[3-(2,4-dimethylphenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C20H26N4O4 — CID 124842287

IUPAC(7S)-N-[3-(2,4-dimethylphenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCc1ccc(OCCCN(C)C(=O)c2cc3n(n2)C[C@@H](O)CNC3=O)c(C)c1
InChIInChI=1S/C20H26N4O4/c1-13-5-6-18(14(2)9-13)28-8-4-7-23(3)20(27)16-10-17-19(26)21-11-15(25)12-24(17)22-16/h5-6,9-10,15,25H,4,7-8,11-12H2,1-3H3,(H,21,26)/t15-/m0/s1
InChIKeyBZERQYRIYJKKQO-HNNXBMFYSA-N
MW386.45 g/mol
LogP1.15
Rot. Bonds6

About (7S)-N-[3-(2,4-dimethylphenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

(7S)-N-[3-(2,4-dimethylphenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 124842287) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is (7S)-N-[3-(2,4-dimethylphenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name(7S)-N-[3-(2,4-dimethylphenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID124842287
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name(7S)-N-[3-(2,4-dimethylphenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCc1ccc(OCCCN(C)C(=O)c2cc3n(n2)C[C@@H](O)CNC3=O)c(C)c1
InChIInChI=1S/C20H26N4O4/c1-13-5-6-18(14(2)9-13)28-8-4-7-23(3)20(27)16-10-17-19(26)21-11-15(25)12-24(17)22-16/h5-6,9-10,15,25H,4,7-8,11-12H2,1-3H3,(H,21,26)/t15-/m0/s1
InChIKeyBZERQYRIYJKKQO-HNNXBMFYSA-N
XLogP1.15
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (7S)-N-[3-(2,4-dimethylphenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7R)-N-[3-(2,4-dimethylphenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 124842288
1-[3-(2,4-dimethylphenoxy)propyl]-3-(1H-imidazol-2-ylmethyl)-1-methylurea;formic acid
CID 154908783
1-[3-(2,4-dimethylphenoxy)propyl]-1-methyl-3-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]urea
CID 125440253
1-[3-(2,4-dimethylphenoxy)propyl]-1-methyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea
CID 122562465
(3S)-1-(2-amino-2-oxoethyl)-N-[3-(2,4-dimethylphenoxy)propyl]-N-methylpiperidine-3-carboxamide
CID 97149015
5-[2-(2,4-dimethylphenoxy)ethyl]-1-methylpyrazole-3-carboxylic acid
CID 82093635
3-(2,4-dimethylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119578824
2-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]acetic acid
CID 43356257
(1S,3R,4R)-3-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 155940397
3-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]propanoic acid
CID 60988844
1-[2-(dimethylamino)ethyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973611
3-(2,4-dimethylphenoxy)-N-piperidin-4-yl-N-propylpropanamide;hydrochloride
CID 119824893

Frequently Asked Questions

What is the IUPAC name of (7S)-N-[3-(2,4-dimethylphenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of (7S)-N-[3-(2,4-dimethylphenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 124842287) is (7S)-N-[3-(2,4-dimethylphenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for (7S)-N-[3-(2,4-dimethylphenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for (7S)-N-[3-(2,4-dimethylphenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is Cc1ccc(OCCCN(C)C(=O)c2cc3n(n2)C[C@@H](O)CNC3=O)c(C)c1.
What is the InChIKey of (7S)-N-[3-(2,4-dimethylphenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is BZERQYRIYJKKQO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-13-5-6-18(14(2)9-13)28-8-4-7-23(3)20(27)16-10-17-19(26)21-11-15(25)12-24(17)22-16/h5-6,9-10,15,25H,4,7-8,11-12H2,1-3H3,(H,21,26)/t15-/m0/s1.
What are the key properties of (7S)-N-[3-(2,4-dimethylphenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
(7S)-N-[3-(2,4-dimethylphenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 386.45 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[3-(2,4-dimethylphenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 124842287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).