(3S,6R)-6-(dimethylamino)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]azepane-3-carboxylic acid

C17H28N4O3 — CID 170502508

IUPAC(3S,6R)-6-(dimethylamino)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]azepane-3-carboxylic acid
SMILESCc1[nH]nc(CCC(=O)N2C[C@@H](C(=O)O)CC[C@@H](N(C)C)C2)c1C
InChIInChI=1S/C17H28N4O3/c1-11-12(2)18-19-15(11)7-8-16(22)21-9-13(17(23)24)5-6-14(10-21)20(3)4/h13-14H,5-10H2,1-4H3,(H,18,19)(H,23,24)/t13-,14+/m0/s1
InChIKeyQHFPZWLNXGCMHZ-UONOGXRCSA-N
MW336.44 g/mol
LogP1.21
Rot. Bonds5

About (3S,6R)-6-(dimethylamino)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]azepane-3-carboxylic acid

(3S,6R)-6-(dimethylamino)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]azepane-3-carboxylic acid (PubChem CID 170502508) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is (3S,6R)-6-(dimethylamino)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]azepane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6R)-6-(dimethylamino)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]azepane-3-carboxylic acid
PubChem CID170502508
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name(3S,6R)-6-(dimethylamino)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]azepane-3-carboxylic acid
SMILESCc1[nH]nc(CCC(=O)N2C[C@@H](C(=O)O)CC[C@@H](N(C)C)C2)c1C
InChIInChI=1S/C17H28N4O3/c1-11-12(2)18-19-15(11)7-8-16(22)21-9-13(17(23)24)5-6-14(10-21)20(3)4/h13-14H,5-10H2,1-4H3,(H,18,19)(H,23,24)/t13-,14+/m0/s1
InChIKeyQHFPZWLNXGCMHZ-UONOGXRCSA-N
XLogP1.21
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,6R)-6-(dimethylamino)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]azepane-3-carboxylic acid 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

1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
CID 70711459
(3S,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70776574
1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidine-3-carboxylic acid
CID 84613412
3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]propan-1-one
CID 72874587
1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 169418889
(3R,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(dimethylsulfamoylamino)-3-hydroxypiperidine
CID 118779147
(1S,5R)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74240646
(3S,6R)-6-(dimethylamino)-1-(3,3-diphenylpropanoyl)azepane-3-carboxylic acid
CID 170502354
3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 91833490
(3S,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70768460
3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
CID 97131081
(3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid
CID 170506955

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-(dimethylamino)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]azepane-3-carboxylic acid?
The IUPAC name of (3S,6R)-6-(dimethylamino)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]azepane-3-carboxylic acid (CID 170502508) is (3S,6R)-6-(dimethylamino)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]azepane-3-carboxylic acid.
What is the SMILES notation for (3S,6R)-6-(dimethylamino)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]azepane-3-carboxylic acid?
The canonical SMILES for (3S,6R)-6-(dimethylamino)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]azepane-3-carboxylic acid is Cc1[nH]nc(CCC(=O)N2C[C@@H](C(=O)O)CC[C@@H](N(C)C)C2)c1C.
What is the InChIKey of (3S,6R)-6-(dimethylamino)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]azepane-3-carboxylic acid?
The InChIKey is QHFPZWLNXGCMHZ-UONOGXRCSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-11-12(2)18-19-15(11)7-8-16(22)21-9-13(17(23)24)5-6-14(10-21)20(3)4/h13-14H,5-10H2,1-4H3,(H,18,19)(H,23,24)/t13-,14+/m0/s1.
What are the key properties of (3S,6R)-6-(dimethylamino)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]azepane-3-carboxylic acid?
(3S,6R)-6-(dimethylamino)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]azepane-3-carboxylic acid has a molecular weight of 336.44 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-(dimethylamino)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]azepane-3-carboxylic acid is sourced from PubChem (CID 170502508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).