4-(1-adamantyl)-N'-[(2S)-2-aminopropanoyl]quinoline-2-carbohydrazide

C23H28N4O2 — CID 42631594

IUPAC4-(1-adamantyl)-N'-[(2S)-2-aminopropanoyl]quinoline-2-carbohydrazide
SMILESC[C@H](N)C(=O)NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1
InChIInChI=1S/C23H28N4O2/c1-13(24)21(28)26-27-22(29)20-9-18(17-4-2-3-5-19(17)25-20)23-10-14-6-15(11-23)8-16(7-14)12-23/h2-5,9,13-16H,6-8,10-12,24H2,1H3,(H,26,28)(H,27,29)/t13-,14?,15?,16?,23?/m0/s1
InChIKeyWMWPWFNXFSPXTK-HDDXYUSQSA-N
MW392.50 g/mol
LogP2.81
Rot. Bonds3

About 4-(1-adamantyl)-N'-[(2S)-2-aminopropanoyl]quinoline-2-carbohydrazide

4-(1-adamantyl)-N'-[(2S)-2-aminopropanoyl]quinoline-2-carbohydrazide (PubChem CID 42631594) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-(1-adamantyl)-N'-[(2S)-2-aminopropanoyl]quinoline-2-carbohydrazide.

Molecular Properties

Compound Name4-(1-adamantyl)-N'-[(2S)-2-aminopropanoyl]quinoline-2-carbohydrazide
PubChem CID42631594
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name4-(1-adamantyl)-N'-[(2S)-2-aminopropanoyl]quinoline-2-carbohydrazide
SMILESC[C@H](N)C(=O)NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1
InChIInChI=1S/C23H28N4O2/c1-13(24)21(28)26-27-22(29)20-9-18(17-4-2-3-5-19(17)25-20)23-10-14-6-15(11-23)8-16(7-14)12-23/h2-5,9,13-16H,6-8,10-12,24H2,1H3,(H,26,28)(H,27,29)/t13-,14?,15?,16?,23?/m0/s1
InChIKeyWMWPWFNXFSPXTK-HDDXYUSQSA-N
XLogP2.81
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-N'-[(2S)-2-aminopropanoyl]quinoline-2-carbohydrazide?
The IUPAC name of 4-(1-adamantyl)-N'-[(2S)-2-aminopropanoyl]quinoline-2-carbohydrazide (CID 42631594) is 4-(1-adamantyl)-N'-[(2S)-2-aminopropanoyl]quinoline-2-carbohydrazide.
What is the SMILES notation for 4-(1-adamantyl)-N'-[(2S)-2-aminopropanoyl]quinoline-2-carbohydrazide?
The canonical SMILES for 4-(1-adamantyl)-N'-[(2S)-2-aminopropanoyl]quinoline-2-carbohydrazide is C[C@H](N)C(=O)NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1.
What is the InChIKey of 4-(1-adamantyl)-N'-[(2S)-2-aminopropanoyl]quinoline-2-carbohydrazide?
The InChIKey is WMWPWFNXFSPXTK-HDDXYUSQSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-13(24)21(28)26-27-22(29)20-9-18(17-4-2-3-5-19(17)25-20)23-10-14-6-15(11-23)8-16(7-14)12-23/h2-5,9,13-16H,6-8,10-12,24H2,1H3,(H,26,28)(H,27,29)/t13-,14?,15?,16?,23?/m0/s1.
What are the key properties of 4-(1-adamantyl)-N'-[(2S)-2-aminopropanoyl]quinoline-2-carbohydrazide?
4-(1-adamantyl)-N'-[(2S)-2-aminopropanoyl]quinoline-2-carbohydrazide has a molecular weight of 392.50 g/mol, XLogP of 2.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-N'-[(2S)-2-aminopropanoyl]quinoline-2-carbohydrazide is sourced from PubChem (CID 42631594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).